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CAS Number: 400882-07-7
SMILES : CC(C)(C)c1ccc(cc1)C(C(#N))(C(=O)c2ccccc2C(F)(F)F)C(=O)OCCOC
CHEM :
MOL FOR: C24 H24 F3 N1 O4
MOL WT : 447.46
------------------------------ 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) = 4.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 485.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.51E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1E-007 (Modified Grain method)
Subcooled liquid VP: 6.2E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.27E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.08282
log Kow used: 4.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.46865 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Benzyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-013 atm-m3/mole (2.76E-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: 5.339E-009 atm-m3/mole (5.410E-004 Pa-m3/mole)
VP: 7.51E-010 mm Hg (source: MPBPVP)
WS: 0.0828 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.69 (KowWin est)
Log Kaw used: -10.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.642
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2131
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2998 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7527 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2691
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3394
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): 8.27E-006 Pa (6.2E-008 mm Hg)
Log Koa (Koawin est ): 15.642
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.363
Octanol/air (Koa) model: 1.08E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.929
Mackay model : 0.967
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.5998 E-12 cm3/molecule-sec
Half-Life = 0.686 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.228 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.948 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.493E+004 L/kg (MCI method)
Log Koc: 4.397 (MCI method)
Koc : 8930 L/kg (Kow method)
Log Koc: 3.951 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.838E-004 L/mol-sec
Kb Half-Life at pH 8: 37.618 years
Kb Half-Life at pH 7: 376.177 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.177 (BCF = 150.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2946 days (HL = 1.971 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.847 (BCF = 703.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.851 (BAF = 710)
log Kow used: 4.69 (estimated)
Volatilization from Water:
Henry LC: 2.73E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.537E+009 hours (1.89E+008 days)
Half-Life from Model Lake : 4.949E+010 hours (2.062E+009 days)
Removal In Wastewater Treatment:
Total removal: 65.52 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 64.93 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 8.44e-006 16.5 1000
Water 3.23 4.32e+003 1000
Soil 87.1 8.64e+003 1000
Sediment 9.64 3.89e+004 0
Persistence Time: 9e+003 hr