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CAS Number: 2921-88-2
SMILES : CCOP(=S)(OCC)Oc1nc(CL)c(CL)cc1CL
CHEM : Chlorpyrifos
MOL FOR: C9 H11 CL3 N1 O3 P1 S1
MOL WT : 350.59
------------------------------ 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) = 5.11
Log Kow (Exper. database match) = 4.96
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 377.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00273 (Modified Grain method)
MP (exp database): 42 deg C
VP (exp database): 2.03E-05 mm Hg (2.71E-003 Pa) at 25 deg C
Subcooled liquid VP: 2.99E-005 mm Hg (25 deg C, exp database VP )
: 0.00399 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.357
log Kow used: 4.96 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.12 mg/L (24 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.011 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Nearest analog analysis: pesticides
Esters, Monothiophosphates
Halopyrdines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.52E-006 atm-m3/mole (2.56E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.93E-06 atm-m3/mole (2.97E-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: 2.649E-005 atm-m3/mole (2.684E+000 Pa-m3/mole)
VP: 2.05E-005 mm Hg (source: MPBPVP)
WS: 0.357 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.96 (exp database)
Log Kaw used: -3.922 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.882
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1928
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7442 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2925 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0832
Biowin6 (MITI Non-Linear Model): 0.0014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5947
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): 0.00399 Pa (2.99E-005 mm Hg)
Log Koa (Koawin est ): 8.882
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000753
Octanol/air (Koa) model: 0.000187
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0265
Mackay model : 0.0568
Octanol/air (Koa) model: 0.0147
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.6678 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.400 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0416 (Junge-Pankow, Mackay avg)
0.0147 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7283 L/kg (MCI method)
Log Koc: 3.862 (MCI method)
Koc : 7901 L/kg (Kow method)
Log Koc: 3.898 (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 = 2.940 (BCF = 870.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3225 days (HL = 2.101 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.269 (BCF = 1859)
Log BAF Arnot-Gobas method (upper trophic) = 3.327 (BAF = 2122)
log Kow used: 4.96 (expkow database)
Volatilization from Water:
Henry LC: 2.93E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 376.1 hours (15.67 days)
Half-Life from Model Lake : 4259 hours (177.5 days)
Removal In Wastewater Treatment:
Total removal: 76.41 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 75.71 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0288 2.8 1000
Water 6.08 4.32e+003 1000
Soil 88.9 8.64e+003 1000
Sediment 4.96 3.89e+004 0
Persistence Time: 4.59e+003 hr