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CAS Number: 149877-41-8
SMILES : c1ccccc1c2ccc(OC)c(NNC(=O)OC(C)C)c2
CHEM : D2341 (Bifenazate)
MOL FOR: C17 H20 N2 O3
MOL WT : 300.36
------------------------------ 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) = 4.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 417.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 157.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.41E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.54E-005 (Modified Grain method)
MP (exp database): 122 deg C
VP (exp database): 7.50E-08 mm Hg (1.00E-005 Pa) at 25 deg C
Subcooled liquid VP: 6.83E-007 mm Hg (25 deg C, exp database VP )
: 9.11E-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): 3.546
log Kow used: 4.14 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.76 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 82.315 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Hydrazines
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.30E-013 atm-m3/mole (7.40E-008 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: 3.801E-008 atm-m3/mole (3.851E-003 Pa-m3/mole)
VP: 3.41E-007 mm Hg (source: MPBPVP)
WS: 3.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (KowWin est)
Log Kaw used: -10.525 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.665
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8646
Biowin2 (Non-Linear Model) : 0.9422
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4993 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4964 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3429
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0643
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): 9.11E-005 Pa (6.83E-007 mm Hg)
Log Koa (Koawin est ): 14.665
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0329
Octanol/air (Koa) model: 114
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.543
Mackay model : 0.725
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.6667 E-12 cm3/molecule-sec
Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.591 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.634 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9163 L/kg (MCI method)
Log Koc: 3.962 (MCI method)
Koc : 1468 L/kg (Kow method)
Log Koc: 3.167 (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 = 2.400 (BCF = 251.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4363 days (HL = 2.731 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.804 (BCF = 637.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.807 (BAF = 640.6)
log Kow used: 4.14 (estimated)
Volatilization from Water:
Henry LC: 7.3E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.39E+009 hours (5.792E+007 days)
Half-Life from Model Lake : 1.516E+010 hours (6.318E+008 days)
Removal In Wastewater Treatment:
Total removal: 36.84 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.46 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 5.77e-006 3.18 1000
Water 10.4 900 1000
Soil 84.1 1.8e+003 1000
Sediment 5.5 8.1e+003 0
Persistence Time: 1.95e+003 hr