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CAS Number: 42576-02-3
SMILES : COC(=O)c2cc(Oc1ccc(CL)cc1CL)ccc2N(=O)(=O)
CHEM : Bifenox
MOL FOR: C14 H9 CL2 N1 O5
MOL WT : 342.14
------------------------------ 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) = 4.15
Log Kow (Exper. database match) = 4.48
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 425.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.37E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.17E-005 (Modified Grain method)
MP (exp database): 85 deg C
VP (exp database): 1.00E-07 mm Hg (1.33E-005 Pa) at 25 deg C
Subcooled liquid VP: 3.92E-007 mm Hg (25 deg C, exp database VP )
: 5.23E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4203
log Kow used: 4.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.398 mg/L (25 deg C)
Exper. Ref: WAUCHOPE,RD ET AL. (1991A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1449 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-009 atm-m3/mole (1.67E-004 Pa-m3/mole)
Group Method: 5.73E-009 atm-m3/mole (5.81E-004 Pa-m3/mole)
Exper Database: 1.08E-07 atm-m3/mole (1.09E-002 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: 5.752E-007 atm-m3/mole (5.828E-002 Pa-m3/mole)
VP: 5.37E-007 mm Hg (source: MPBPVP)
WS: 0.42 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.48 (exp database)
Log Kaw used: -5.355 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.835
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2209
Biowin2 (Non-Linear Model) : 0.1129
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9424 (months )
Biowin4 (Primary Survey Model) : 3.2211 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1077
Biowin6 (MITI Non-Linear Model): 0.0034
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4848
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): 5.23E-005 Pa (3.92E-007 mm Hg)
Log Koa (Koawin est ): 9.835
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0574
Octanol/air (Koa) model: 0.00168
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.675
Mackay model : 0.821
Octanol/air (Koa) model: 0.118
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.0495 E-12 cm3/molecule-sec
Half-Life = 10.192 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.748 (Junge-Pankow, Mackay avg)
0.118 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3679 L/kg (MCI method)
Log Koc: 3.566 (MCI method)
Koc : 4098 L/kg (Kow method)
Log Koc: 3.613 (Kow method)
Experimental Log Koc: 4 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.339E-001 L/mol-sec
Kb Half-Life at pH 8: 59.908 days
Kb Half-Life at pH 7: 1.640 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.623 (BCF = 419.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1456 days (HL = 0.7151 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.440 (BCF = 275.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.440 (BAF = 275.7)
log Kow used: 4.48 (expkow database)
Volatilization from Water:
Henry LC: 1.08E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.003E+004 hours (417.9 days)
Half-Life from Model Lake : 1.096E+005 hours (4565 days)
Removal In Wastewater Treatment:
Total removal: 54.97 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 54.46 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 0.358 245 1000
Water 9.76 1.44e+003 1000
Soil 87.3 2.88e+003 1000
Sediment 2.61 1.3e+004 0
Persistence Time: 2.49e+003 hr