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CAS Number: 581809-46-3
SMILES : O=C(c1c(nn(c1)C)C(F)F)Nc3ccc(F)cc3c2ccc(CL)c(CL)c2
CHEM : bixafen
MOL FOR: C18 H12 CL2 F3 N3 O1
MOL WT : 414.22
------------------------------ 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) = 4.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 526.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.33E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.77E-009 (Modified Grain method)
Subcooled liquid VP: 5.98E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.97E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4742
log Kow used: 4.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.053762 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.84E-012 atm-m3/mole (3.89E-007 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.977E-011 atm-m3/mole (5.043E-006 Pa-m3/mole)
VP: 4.33E-011 mm Hg (source: MPBPVP)
WS: 0.474 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.36 (KowWin est)
Log Kaw used: -9.804 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.164
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4143
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4095 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1383 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2809
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2508
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): 7.97E-007 Pa (5.98E-009 mm Hg)
Log Koa (Koawin est ): 14.164
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.76
Octanol/air (Koa) model: 35.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.2838 E-12 cm3/molecule-sec
Half-Life = 0.871 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.449 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.36E+004 L/kg (MCI method)
Log Koc: 4.526 (MCI method)
Koc : 3050 L/kg (Kow method)
Log Koc: 3.484 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.542 (BCF = 348.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8431 days (HL = 6.968 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.107 (BCF = 1281)
Log BAF Arnot-Gobas method (upper trophic) = 3.128 (BAF = 1341)
log Kow used: 4.36 (estimated)
Volatilization from Water:
Henry LC: 3.84E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.103E+008 hours (1.293E+007 days)
Half-Life from Model Lake : 3.385E+009 hours (1.411E+008 days)
Removal In Wastewater Treatment:
Total removal: 48.51 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 48.05 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 0.00122 20.9 1000
Water 3.06 4.32e+003 1000
Soil 84.7 8.64e+003 1000
Sediment 12.3 3.89e+004 0
Persistence Time: 9.21e+003 hr