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Name:	Hexazinone
CAS No:	51235-04-2

PRODUCT DESCRIPTION

【Name】: Hexazinone

【Iupac name】: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione

【CAS Registry number】: 51235-04-2

【Synonyms】: 3-Cyclohexyl-6-(dimethylamino)-1-methyl-s-triazine-2,4(1H,3H)-dione
DPX 3674
Hexazinone
Pronone
Pronone 10G
Velpar
Velpar L

【EINECS(EC#)】: 257-074-4

【Molecular Formula】: C12H20 N4 O2 (Products with the same molecular formula)

【Molecular Weight】: 252.3128

【Inchi】: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

【InChIKey】: CAWXEEYDBZRFPE-UHFFFAOYSA-N

【Canonical SMILES】: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C

【MOL File】
51235-04-2.mol

Chemical and Physical Properties

【Appearance】: Tan, free flowing granules with a slight acrid odor.

【Density】: 1.27g/cm³

【Melting Point】: 97-100.5

【Boiling Point】: 332.8°Cat760mmHg

【Refractive Index】: 1.513 (25 C)

【Flash Point】: 155.1°C

【Solubilities】: 33 g/kg @ 25 C

【Color/Form】: White crystalline solid
Colorless crystals

【Stability】: Stable at normal temperatures and storage conditions.

【Storage temp】: APPROX 4°C

【Computed Properties】: Molecular Weight:252.3128 [g/mol]
Molecular Formula:C₁₂H₂₀N₄O₂
XLogP3-AA:1.3
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:252.158626
MonoIsotopic Mass:252.158626
Topological Polar Surface Area:56.2
Heavy Atom Count:18
Formal Charge:0
Complexity:386
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:3.2
Conformer Sampling RMSD:0.6
CID Conformer Count:2

Safety and Handling

【Hazard Codes】: Xn,N

【Risk Statements】: R22

【Safety Statements 】: 60-61

【Safety】: Moderately toxic by ingestion and intraperitoneal routes. Mildly toxic by skin contact. Experimental reproductive effects. An eye irritant. When heated to decomposition it emits toxic fumes of NOx.

【Cleanup Methods】: If a spill occurs, clean it up promptly. Don't wash it away. Instead, sprinkle the spill with sawdust, vermiculite, or kitty litter. Sweep it into a plastic garbage bag, and dispose of it as directed on the pesticide product label.
After Applying a Pesticide, Indoors or Outdoors. To remove pesticide residues, use a bucket to rinse tools or equipment three times, including any containers or utensils that you used when mixing the pesticide. Then pour the rinsewater into the pesticide sprayer and reuse the solution by applying it according to the pesticide product label directions. After applying any pesticide wash your hands and any other parts of your body that may have come in contact with the pesticide..To prevent tracking pesticides inside, remove or rinse your boots or shoes before entering your home. Wash any clothes that have been exposed to a lot of pesticide separately from your regular wash.

【Transport】: UN3077 9/PG 3

【Formulations/Preparations】: Trade names: Velpar, Velpar K, Velpar L
Granule, water soluble powder, water soluble liquid, and undiluted liquid applied with exact delivery handgun.
Velpar, water soluble powder; Velpar Gridmall, granules, Velpar, water soluble liquid, Velpar K4, hexazinone + diuron.
Mixtures: Oustar (+sulfometuron-methyl); Hexaron (+diuron)
Formulation Types: Granular--10 to 75% Pelleted/tableted--10 to 90% Emulsifiable concentrate--25% Liquid ready to use--1.25% Soluble concentrate/solid--90%. Technical Grade Active Ingredient--98.7%.
DPX 3674

【Other Preventative Measures】: Keep away from heat, sparks, and open flame. Store above 32 deg C in a dry place. Keep container closed. Remove and wash contaminated clothing before re-use. /Velpar L/
Do not apply directly to water or wetlands. Do not apply where runoff is likely to occur. Do not contaminate water by cleaning of equipment or disposal of wastes. /Velpar L/
Avoid breathing dust or spray mist.
Do not use on right-of-ways or other sites where marketable timber or other desirable plants are immediately adjacent to the treated area. Do not apply or drain or flush equipment on or near desirable trees or other plants, or on areas where their roots may extend, or in locations where the chemical may be washed or moved into contact with their roots.
Do not use on lawns, walks, driveways, tennis courts, or similar areas. Prevent drift of dry powder or spray to desirable plants. Do not contaminate any body of water. Do not reuse container.
/For applying the product/ wear the items of protective clothing the label requires: for example, non-absorbent gloves (not leather or fabric), rubber footwear (not canvas or leather), a hat, goggles, or a dust-mist filter. If no specific clothing is listed, gloves, long-sleeved shirts and long pants, and closed shoes are recommended. You can buy protective clothing and equipment at hardware stores or building supply stores.
Outdoor Applications. Never apply pesticides outdoors on a windy day (winds higher than 10 mph). Position yourself so that a light breeze does not blow pesticide spray or dust into your face.
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.

【Octanol/Water Partition Coefficient】: log Kow = 1.2 at pH 7

【Disposal Methods】: Safe Disposal of Pesticides. The best way to dispose of small amounts of excess pesticides is to use them - apply them - according to the directions on the label. If you cannot use them, ask your neighbors whether they have a similar pest control problem and can use them. If all of the remaining pesticide cannot be properly used, check with your local solid waste management authority, environmental agency, or health department to find out whether your community has a household hazardous waste collection program or a similar program for getting rid of unwanted, leftover pesticides. These authorities can also inform you of any local requirements for pesticide waste disposal.
Safe Disposal of Pesticides. An empty pesticide container can be as hazardous as a full one because of residues left inside. Never reuse such a container. When empty, a pesticide container should be rinsed carefully three times and the rinsewater thoroughly drained back onto the sprayer or the container previously used to mix the pesticide. Use the rinsewater as a pesticide, following label directions. Replace the cap or closure securely. Dispose of the container according to label instructions. Do not puncture or burn a pressurized container like an aerosol - it could explode. Do cut or puncture other empty pesticide containers made of metal or plastic to prevent someone from reusing them. Wrap the empty container and put it in the trash after you have rinsed it.
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Use and Manufacturing

【Use and Manufacturing】: Methods of Manufacturing

Preparation: NL 7307218; J.J. Fuchs, B.B. Wommack, US 3850924; K. Lin, US 3983116 (1973, 1974, 1976 all to DuPont).

U.S. Production

This chemical is listed as a High Production Volume (HPV) (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).
(1994) >1 million - 10 million lbs
(1998) >1 million - 10 million lbs
(2002) >1 million - 10 million lbs

Consumption Patterns

EPA estimate of national noncroplant use = 415,000 pounds active ingredient/yr. Use in agriculture (crop, pounds active ingredient/yr, % of crop treated): alfalfa, 299,776; blueberries, 20,593, 22%; seed crops, 22,030, 3%; sugar cane, 732, <1%. /1987-1989/

【Usage】: Control of many annual, biennial and perennial weeds and woody plants on noncropland areas. Selective weed control in conifers, sugarcane, pineapple, rubber trees and alfalfa.

Biomedical Effects and Toxicity

【Pharmacological Action】: - Pesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE.

【Biomedical Effects and Toxicity】: Orally administered hexazinone has not been demonstrated to accumulate preferentially in any tissue. /Dose not specified/
... Hexazinone was given in the diet at 0, 1, 5, or 25 ppm to /dairy cows/ for 30 days. ... No detectable residues /were noted/ in milk, fat, liver, kidney or lean muscle.
...Three groups of male and female Sprague Dawley rats were treated as follows: (1) Group A received a single intragastric low dose of 14C-hexazinone (14 mg/kg) without preconditioning (treatment with non-radioactive hexazinone); (2) Group B received a single intragastric dose of 14C-hexazinone (14 mg/kg) after three weeks of preconditioning with 100 ppm of non-radioactive hexazinone in the diet; and (3) Group C received a single intragastric high-dose of 14C-hexazinone (1000 mg/kg) without preconditioning. Hexazinone was rapidly metabolized by hydroxylation and demethylation, and eliminated by the rats in urine and feces during the 3 to 6-day testing periods. About 77% and 20% (of the administered dose) of 14C-hexazinone was excreted in urine and feces, respectively. Practically all radioactivity was recovered in the first 24 hours after treatment. Very low levels of radioactivity (about 0.2% of the administered dose) were detected in the G.I. tract, hide, organs (heart, lungs, liver, spleen, kidneys, brain, and testes or ovaries), muscle, fat and blood.
/Male rats were/ ... administered 2,500 ppm (125 mg/kg) hexazinone in the diet ... for 17 days. This was followed by a single dose of 18.3 mg/300 g (61 mg/kg) (14)C-labeled hexazinone. The hexazinone was rapidly absorbed within 72 hours, with 61% detected in the urine and 32% in the feces. Trace amounts were found in the gastrointestinal tract (0.6%, tissues not specified) and expired air (0.08%).
Hexazinone is rapidly eliminated following oral administration of radiolabeled chemical to the rat. When a rat was given a single oral dose of radiolabeled hexazinone, the radioactivity was eliminated within 72 h in the urine (61%) and feces (32%). Trace amounts of radioactivity were also found in the gastrointestinal tract (0.06%) and expired air (0.08%). No significant radioactivity (
Hexazinone in the goat is rapidly metabolized by hydroxylation and demethylation and is eliminated in urine and feces. Some radioactivity was associated with chemical transferred to milk (and plateau values were 0.02 and 0.05 ppm) following five daily doses of 1 and 5 ppm hexazinone, respectively.
Trace levels of one metabolite (0.05 ppm) were detected in the milk of cows fed 25 ppm hexazinone for 30 days; nothing was seen in the milk of cows fed 5 ppm.
No residues were seen in eggs or edible chicken parts following feeding of 5 ppm hexazinone or less in the diet for 4 weeks.
... Root to shoot translocation was observed in cattails and Russian olive trees (Elaeagnus angustifolia).

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】: TERRESTRIAL FATE: Based on a classification scheme(1) a Koc value of 53(2) indicates that hexazinone is expected to have high mobility in soil(SRC). Volatilization of hexazinone from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.26X10-12 atm-cu m/mole(SRC) derived from its vapor pressure of 2.25X10-7 mm Hg(3) and a water solubility of 3.3X10+4 mg/L(3). Hexazinone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 2.25X10-7 mm Hg(3). Hexazinone has reported half-lives in soil ranging from 1-6 months(4,5).
TERRESTRIAL FATE: With its high water solubility, 33,000 mg/L(1) and low adsorption to soil, hexazinone has the potential to move from the point of application. In a 43-month study of the mobility and persistence of hexazinone applied to the forest floor at a site in West Virginia, 4.7% of that applied was detected in a nearby stream within 24 mo after application(1). The highest concentrations of hexazinone in the stream occurred during storm events even when the stream flow increased 10-fold. Trace amounts of hexazinone were detected soon after storms 36 mo after application. Over 99% of the applied hexazinone dissipated from the top 30 cm of soil within 18 months after application(1). The importance of hexazinone runoff was also demonstrated in four watersheds in the upper Piedmont region of Georgia where hexazinone was the predominant compound in surface runoff from all 26 storms sampled and in a forest watershed in Arkansas(2,3). Hexazinone was also detected from subsurface flow(2). Runoff residues in the Georgia study peaked in the first storm at 442 mg/cu m, declined rapidly and disappeared after 7 mo(3). Loss of applied hexazinone in storm flow averaged 0.53% over the 7 mo period. In the Arkansas study, the highest hexazinone concn found in stream discharge was 14 ug/L(2).
TERRESTRIAL FATE: Hexazinone microbially degrades in soil with a half-life of 1-6 mo depending on climate and soil type(3). The half-life of hexazinone reported in forest soils at sites in the southern U.S. range from 11-180 days(1). Variability is the result of site-specific characteristics such as application rate, precipitation, soil type and temperature(1). Hexazinone rapidly dissipated from blueberry fields (4 soils) in Nova Scotia(2). On May 2, 8.6 to 20.7% of hexazinone applied the previous November was recovered in the upper 45 cm of soil; in July, between 6.2 and 8.5% of the herbicide applied in May was recovered in the upper 45 cm of soil(1). Although residue levels were highest in the top 5 cm of soil, hexazinone readily leached to lower levels(2). Hexazinone was applied to an experimental forest site in northern British Columbia containing silt loam soil and the surface organic 0-15 cm and 15-30 cm soil layers sampled after 9, 23, 55, and 104 days(5). 66% degradation occurred in 3 mo(5). A hydroxylated metabolite was detected 9 days after treatment and constituted 30-50% of the hexazinone concn during the rest of the study period. The high moisture content of the soil and near continuous rainfall may have promoted hydroxylation(5). Hexazinone was detected in the underlying 0-15 cm level after 55 days but not in the 15-30 cm layer. No hexazinone residues were detected below the surface at 104 days. In Canadian boreal forest sites containing clay and sand soils, the half-life of hexazinone applied in June was 43 days, with 8.5-13.5% of the amount applied remaining after a year(4). An average of 88% or more of the applied herbicide was found in the upper organic layer of soil.
AQUATIC FATE: Based on a classification scheme(1), a Koc value of 53(2) indicates that hexazinone is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon a Henry's Law constant of 2.26X10-12 atm-cu m/mole derived from its vapor pressure of 2.25X10-7 mm Hg(4) and a water solubility of 3.3X10+4 mg/L(4). According to a classification scheme(5), experimental BCF values ranging from 2-7(6) suggest that bioconcentration in aquatic organisms is low(SRC). After application, hexazinone metabolites have been found in an in-lake enclosure(7). This indicates that biodegradation may be an important fate process.
AQUATIC FATE: Hexazinone did not hydrolyze in water within the pH range of 5.7 to 9 during a period of 8 wk.
AQUATIC FATE: Hexazinone's degradation in water appears to be the result of photodegradation. It is fairly stable when incubated in the dark in stream water and in aqueous solutions over the environmental range of pHs. The dissipation half-lives of hexazinone in enclosures in a typical bog lake in a sandy area of northern Ontario was 3.8 and 3.7 days when dosed at the end of June with 4.0 and 0.4 kg/ha, respectively(1). Ninety-five percent of the herbicide dissipated in 11-13 days. Residues were undetectable after 21 and 42 days at the low and high application rates, respectively. Residues in sediment were low. Another investigator reported a dissipation half-life for hexazinone of
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), hexazinone, which has a vapor pressure of 2.25X10-7 mm Hg at 25 deg C(2) will exist in both the vapor and particulate phases in the ambient atmosphere. In the atmosphere hexazinone will be present partially in the vapor phase and partially as an aerosol. Vapor-phase hexazinone is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 1.4 hours(SRC), calculated from its rate constant of 9.02X10-11 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). While hexazinone directly photodegrades(4), the rate is generally much slower than that of the reaction with hydroxyl radicals(SRC). Particulate-phase hexazinone may be removed from the air by wet and dry deposition(SRC). When sprayed as an aerosol, hexazinone will be lost by gravitational settling.

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PRODUCT DESCRIPTION

Chemical and Physical Properties

Safety and Handling

Use and Manufacturing

Biomedical Effects and Toxicity

Environmental Fate and Exposure Potential

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