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CAS Number: 56-72-4
SMILES : S=P(OCC)(OCC)Oc1ccc2C(C)=C(CL)C(=O)Oc2c1
CHEM : Coumaphos
MOL FOR: C14 H16 CL1 O5 P1 S1
MOL WT : 362.77
------------------------------ 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) = 4.47
Log Kow (Exper. database match) = 4.13
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 454.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.34E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.11E-005 (Modified Grain method)
MP (exp database): 93 deg C
VP (exp database): 9.70E-08 mm Hg (1.29E-005 Pa) at 20 deg C
Subcooled liquid VP: 4.56E-007 mm Hg (20 deg C, exp database VP )
: 6.08E-005 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.541
log Kow used: 4.13 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.5 mg/L (20 deg C)
Exper. Ref: MELNIKOV,NN (1971)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.88189 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Halides
Esters, Monothiophosphates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-007 atm-m3/mole (1.11E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.09E-08 atm-m3/mole (3.13E-003 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: 2.583E-008 atm-m3/mole (2.618E-003 Pa-m3/mole)
VP: 8.34E-008 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: 4.13 (exp database)
Log Kaw used: -5.898 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.028
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9516
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5183 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9181 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2572
Biowin6 (MITI Non-Linear Model): 0.0234
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0473
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): 6.08E-005 Pa (4.56E-007 mm Hg)
Log Koa (Koawin est ): 10.028
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0493
Octanol/air (Koa) model: 0.00262
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.641
Mackay model : 0.798
Octanol/air (Koa) model: 0.173
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.3539 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.242 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.951950 E-17 cm3/molecule-sec
Half-Life = 0.587 Days (at 7E11 mol/cm3)
Half-Life = 14.091 Hrs
Fraction sorbed to airborne particulates (phi):
0.719 (Junge-Pankow, Mackay avg)
0.173 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3659 L/kg (MCI method)
Log Koc: 3.563 (MCI method)
Koc : 1128 L/kg (Kow method)
Log Koc: 3.052 (Kow method)
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 = 2.392 (BCF = 246.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2527 days (HL = 1.789 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.690 (BCF = 489.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.691 (BAF = 490.9)
log Kow used: 4.13 (expkow database)
Volatilization from Water:
Henry LC: 3.09E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.609E+004 hours (1504 days)
Half-Life from Model Lake : 3.939E+005 hours (1.641E+004 days)
Removal In Wastewater Treatment:
Total removal: 36.33 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 35.96 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 0.0739 2.11 1000
Water 16.1 900 1000
Soil 80.5 1.8e+003 1000
Sediment 3.38 8.1e+003 0
Persistence Time: 1.18e+003 hr