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CAS Number: 379685-96-8
SMILES : FC(F)(F)c1cccc(N(C(=O)C)C(C(=O)NCC(=O)O)C(C)C)c1
CHEM :
MOL FOR: C16 H19 F3 N2 O4
MOL WT : 360.34
------------------------------ 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) = 2.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 503.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.22E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.96E-008 (Modified Grain method)
Subcooled liquid VP: 2.29E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.05E-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): 93.21
log Kow used: 2.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12377 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.02E-012 atm-m3/mole (4.08E-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: 1.129E-012 atm-m3/mole (1.144E-007 Pa-m3/mole)
VP: 2.22E-010 mm Hg (source: MPBPVP)
WS: 93.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.06 (KowWin est)
Log Kaw used: -9.784 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.844
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5486
Biowin2 (Non-Linear Model) : 0.1478
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1461 (months )
Biowin4 (Primary Survey Model) : 3.8499 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1089
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0390
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): 3.05E-006 Pa (2.29E-008 mm Hg)
Log Koa (Koawin est ): 11.844
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.983
Octanol/air (Koa) model: 0.171
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.973
Mackay model : 0.987
Octanol/air (Koa) model: 0.932
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.6111 E-12 cm3/molecule-sec
Half-Life = 0.519 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.227 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.98 (Junge-Pankow, Mackay avg)
0.932 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 86.79 L/kg (MCI method)
Log Koc: 1.938 (MCI method)
Koc : 16.69 L/kg (Kow method)
Log Koc: 1.222 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9835 days (HL = 0.1039 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.954 (BCF = 9.001)
Log BAF Arnot-Gobas method (upper trophic) = 0.954 (BAF = 9.001)
log Kow used: 2.06 (estimated)
Volatilization from Water:
Henry LC: 4.02E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.765E+008 hours (1.152E+007 days)
Half-Life from Model Lake : 3.016E+009 hours (1.257E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.30 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.21 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 0.00137 12.5 1000
Water 17.1 1.44e+003 1000
Soil 82.8 2.88e+003 1000
Sediment 0.107 1.3e+004 0
Persistence Time: 2.21e+003 hr