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CAS Number: 128639-02-1
SMILES : Fc1cc(CL)c(CC(CL)C(=O)OCC)cc1N2C(=O)N(C(F)F)C(C)=N2
CHEM : Carfentrazone-ethyl
MOL FOR: C15 H14 CL2 F3 N3 O3
MOL WT : 412.20
------------------------------ 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) = 4.26
Log Kow (Exper. database match) = 3.36
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 442.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000115 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0154 (Modified Grain method)
MP (exp database): -22.1 deg C
BP (exp database): 352.5 deg C
VP (exp database): 1.20E-07 mm Hg (1.60E-005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.474
log Kow used: 3.36 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 22 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.29666 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Hydrazines
Halo Ester
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.96E-011 atm-m3/mole (6.04E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.96E-09 atm-m3/mole (3.00E-004 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: 1.795E-005 atm-m3/mole (1.819E+000 Pa-m3/mole)
VP: 0.000115 mm Hg (source: MPBPVP)
WS: 3.47 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (exp database)
Log Kaw used: -6.917 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.277
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3236
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5669 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1610 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2014
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1865
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): 1.6E-005 Pa (1.2E-007 mm Hg)
Log Koa (Koawin est ): 10.277
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.188
Octanol/air (Koa) model: 0.00465
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.871
Mackay model : 0.938
Octanol/air (Koa) model: 0.271
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.9968 E-12 cm3/molecule-sec
Half-Life = 2.141 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.687 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.904 (Junge-Pankow, Mackay avg)
0.271 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4939 L/kg (MCI method)
Log Koc: 3.694 (MCI method)
Koc : 439.1 L/kg (Kow method)
Log Koc: 2.643 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.697E+000 L/mol-sec
Kb Half-Life at pH 8: 1.708 days
Kb Half-Life at pH 7: 17.080 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.884 (BCF = 76.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9321 days (HL = 0.01169 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.809 (BCF = 6.446)
Log BAF Arnot-Gobas method (upper trophic) = 0.809 (BAF = 6.446)
log Kow used: 3.36 (expkow database)
Volatilization from Water:
Henry LC: 2.96E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.016E+005 hours (1.673E+004 days)
Half-Life from Model Lake : 4.381E+006 hours (1.825E+005 days)
Removal In Wastewater Treatment:
Total removal: 10.22 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.06 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 0.00484 51.4 1000
Water 4.01 4.32e+003 1000
Soil 93.9 8.64e+003 1000
Sediment 2.13 3.89e+004 0
Persistence Time: 8.08e+003 hr