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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


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

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