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CAS Number: 57018-04-9
SMILES : S=P(OC)(OC)Oc1c(CL)cc(C)cc1CL
CHEM : Tolclofos-methyl
MOL FOR: C9 H11 CL2 O3 P1 S1
MOL WT : 301.13
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.77
Log Kow (Exper. database match) = 4.56
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.39E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00852 (Modified Grain method)
MP (exp database): 79 deg C
VP (exp database): 4.30E-04 mm Hg (5.73E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.00147 mm Hg (25 deg C, exp database VP )
: 0.196 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.543
log Kow used: 4.56 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.1 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1552 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters, Monothiophosphates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.58E-005 atm-m3/mole (2.62E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.54E-04 atm-m3/mole (1.56E+001 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: 1.641E-005 atm-m3/mole (1.663E+000 Pa-m3/mole)
VP: 6.39E-005 mm Hg (source: MPBPVP)
WS: 1.54 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.56 (exp database)
Log Kaw used: -2.201 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.761
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6080
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1994 (months )
Biowin4 (Primary Survey Model) : 3.4794 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0421
Biowin6 (MITI Non-Linear Model): 0.0075
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1632
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): 0.196 Pa (0.00147 mm Hg)
Log Koa (Koawin est ): 6.761
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-005
Octanol/air (Koa) model: 1.42E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000553
Mackay model : 0.00122
Octanol/air (Koa) model: 0.000113
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.5622 E-12 cm3/molecule-sec
Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.119 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000888 (Junge-Pankow, Mackay avg)
0.000113 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2019 L/kg (MCI method)
Log Koc: 3.305 (MCI method)
Koc : 2268 L/kg (Kow method)
Log Koc: 3.356 (Kow method)
Experimental Log Koc: 3.7 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Phosphorus esters hydrolysis rates available (see Full Output)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.676 (BCF = 473.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7319 days (HL = 5.393 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.479 (BCF = 301.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.480 (BAF = 302)
log Kow used: 4.56 (expkow database)
Volatilization from Water:
Henry LC: 0.000154 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8.368 hours
Half-Life from Model Lake : 236.8 hours (9.866 days)
Removal In Wastewater Treatment:
Total removal: 60.84 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 57.57 percent
Total to Air: 2.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.192 4.24 1000
Water 9.6 1.44e+003 1000
Soil 88.9 2.88e+003 1000
Sediment 1.34 1.3e+004 0
Persistence Time: 1.45e+003 hr