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CAS Number: 67129-08-2

SMILES : Cc1cccc(C)c1N(C(=O)CCL)Cn2cccn2

CHEM : Metazachlor

MOL FOR: C14 H16 CL1 N3 O1

MOL WT : 277.76

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.38

Log Kow (Exper. database match) = 2.13

Exper. Ref: TOMLIN,C (1997)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 411.60 (Adapted Stein & Brown method)

Melting Pt (deg C): 164.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.15E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000154 (Modified Grain method)

MP (exp database): 85 deg C

Subcooled liquid VP: 4.34E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000578 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 250.4

log Kow used: 2.13 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 430 mg/L (20 deg C)

Exper. Ref: TOMLIN,C (1994)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 671.07 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Haloacetamides

Pyrazoles/Pyrroles

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.80E-011 atm-m3/mole (5.88E-006 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 5.67E-10 atm-m3/mole (5.75E-005 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.678E-009 atm-m3/mole (1.701E-004 Pa-m3/mole)

VP: 1.15E-006 mm Hg (source: MPBPVP)

WS: 250 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.13 (exp database)

Log Kaw used: -7.635 (exp database)

Log Koa (KOAWIN v1.10 estimate): 9.765

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8234

Biowin2 (Non-Linear Model) : 0.7422

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2083 (months )

Biowin4 (Primary Survey Model) : 3.4148 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2446

Biowin6 (MITI Non-Linear Model): 0.0451

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0106

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.000579 Pa (4.34E-006 mm Hg)

Log Koa (Koawin est ): 9.765

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00518

Octanol/air (Koa) model: 0.00143

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.158

Mackay model : 0.293

Octanol/air (Koa) model: 0.103

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.0262 E-12 cm3/molecule-sec

Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.174 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.225 (Junge-Pankow, Mackay avg)

0.103 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1000 L/kg (MCI method)

Log Koc: 3.000 (MCI method)

Koc : 284.8 L/kg (Kow method)

Log Koc: 2.455 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.072 (BCF = 11.81 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4284 days (HL = 0.3729 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.126 (BCF = 13.35)

Log BAF Arnot-Gobas method (upper trophic) = 1.126 (BAF = 13.35)

log Kow used: 2.13 (expkow database)

Volatilization from Water:

Henry LC: 5.67E-010 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.721E+006 hours (7.171E+004 days)

Half-Life from Model Lake : 1.877E+007 hours (7.823E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.38 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.29 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00278 4.35 1000

Water 9.55 1.44e+003 1000

Soil 89.8 2.88e+003 1000

Sediment 0.618 1.3e+004 0

Persistence Time: 2.76e+003 hr

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