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CAS Number: 102851-06-9
SMILES : O=C(C(Nc2ccc(C(F)(F)F)cc2CL)C(C)C)(OC(C(#N))c3cc(ccc3)Oc1ccccc1)
CHEM : TAU-FLUVALINATE
MOL FOR: C26 H22 CL1 F3 N2 O3
MOL WT : 502.92
------------------------------ 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) = 6.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 505.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.02E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.69E-006 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 164 @ 0.07 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0005691
log Kow used: 6.81 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.005 mg/L (25 deg C)
Exper. Ref: WAUCHOPE,RD ET AL. (1991A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.002595 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Benzyl Nitriles
Nitrile Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-008 atm-m3/mole (1.47E-003 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: 2.349E-005 atm-m3/mole (2.380E+000 Pa-m3/mole)
VP: 2.02E-008 mm Hg (source: MPBPVP)
WS: 0.000569 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.81 (KowWin est)
Log Kaw used: -6.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.037
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3127
Biowin2 (Non-Linear Model) : 0.2781
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2550 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8198 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2845
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8789
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): 2.69E-006 Pa (2.02E-008 mm Hg)
Log Koa (Koawin est ): 13.037
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11
Octanol/air (Koa) model: 2.67
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.976
Mackay model : 0.989
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.2873 E-12 cm3/molecule-sec
Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.383 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.982 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.3E+005 L/kg (MCI method)
Log Koc: 5.863 (MCI method)
Koc : 1.074E+005 L/kg (Kow method)
Log Koc: 5.031 (Kow method)
Experimental Log Koc: 6 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.657E-005 L/mol-sec
Kb Half-Life at pH 8: 1325.232 years
Kb Half-Life at pH 7: 1.325E+004 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 4.160 (BCF = 1.447e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2740 days (HL = 1.879 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.518 (BCF = 330)
Log BAF Arnot-Gobas method (upper trophic) = 2.822 (BAF = 664.2)
log Kow used: 6.81 (estimated)
Volatilization from Water:
Henry LC: 1.45E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.055E+004 hours (3773 days)
Half-Life from Model Lake : 9.88E+005 hours (4.117E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.74 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.96 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 0.0183 8.76 1000
Water 1.19 4.32e+003 1000
Soil 52.4 8.64e+003 1000
Sediment 46.4 3.89e+004 0
Persistence Time: 1.11e+004 hr