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CAS Number: 66230-04-4
SMILES : c1cc(CL)ccc1C(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2
CHEM : Esfenvalerate
MOL FOR: C25 H22 CL1 N1 O3
MOL WT : 419.91
------------------------------ 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) = 6.76
Log Kow (Exper. database match) = 6.20
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 6.22
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.14E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.52E-006 (Modified Grain method)
MP (exp database): 59.5 deg C
BP (exp database): 300 @ 37 mm Hg deg C
VP (exp database): 1.50E-09 mm Hg (2.00E-007 Pa) at 25 deg C
Subcooled liquid VP: 3.29E-009 mm Hg (25 deg C, exp database VP )
: 4.39E-007 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0061
log Kow used: 6.22 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.024 mg/L (22 deg C)
Exper. Ref: SCHIMMEL,SC ET AL. (1983); SEAWATER
Water Sol (Exper. database match) = 0.002 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0061748 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Benzyl Nitriles
Nitrile Esters
Pyrethroids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-007 atm-m3/mole (1.20E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.45E-08 atm-m3/mole (3.50E-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: 3.750E-006 atm-m3/mole (3.800E-001 Pa-m3/mole)
VP: 4.14E-008 mm Hg (source: MPBPVP)
WS: 0.0061 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.22 (exp database)
Log Kaw used: -5.851 (exp database)
Log Koa (KOAWIN v1.10 estimate): 12.071
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1611
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0115 (months )
Biowin4 (Primary Survey Model) : 3.2538 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1172
Biowin6 (MITI Non-Linear Model): 0.0222
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6120
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): 4.39E-007 Pa (3.29E-009 mm Hg)
Log Koa (Koawin est ): 12.071
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.84
Octanol/air (Koa) model: 0.289
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 0.959
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.2947 E-12 cm3/molecule-sec
Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.757 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
0.959 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.17E+005 L/kg (MCI method)
Log Koc: 5.501 (MCI method)
Koc : 5.598E+004 L/kg (Kow method)
Log Koc: 4.748 (Kow method)
Experimental Log Koc: 3.74 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.590E-003 L/mol-sec
Kb Half-Life at pH 8: 4.785 years
Kb Half-Life at pH 7: 47.851 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.771 (BCF = 5901 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1277 days (HL = 1.342 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.159 (BCF = 1442)
Log BAF Arnot-Gobas method (upper trophic) = 3.600 (BAF = 3984)
log Kow used: 6.22 (expkow database)
Volatilization from Water:
Henry LC: 3.45E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.478E+004 hours (1449 days)
Half-Life from Model Lake : 3.796E+005 hours (1.582E+004 days)
Removal In Wastewater Treatment:
Total removal: 92.90 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.12 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 0.0773 11.5 1000
Water 3.19 1.44e+003 1000
Soil 44.8 2.88e+003 1000
Sediment 51.9 1.3e+004 0
Persistence Time: 4.04e+003 hr