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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