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CAS Number: 10442-83-8
SMILES : c1cc(c(cc1C(F)(F)F)N(=O)(=O))NCCO
CHEM :
MOL FOR: C9 H9 F3 N2 O3
MOL WT : 250.18
------------------------------ 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) = 2.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 333.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.83E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000244 (Modified Grain method)
Subcooled liquid VP: 1.54E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00206 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 455.1
log Kow used: 2.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 510.14 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-010 atm-m3/mole (1.54E-005 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: 1.324E-009 atm-m3/mole (1.341E-004 Pa-m3/mole)
VP: 1.83E-006 mm Hg (source: MPBPVP)
WS: 455 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.01 (KowWin est)
Log Kaw used: -8.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.217
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2720
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9888 (months )
Biowin4 (Primary Survey Model) : 3.1251 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0407
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2427
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): 0.00205 Pa (1.54E-005 mm Hg)
Log Koa (Koawin est ): 10.217
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00146
Octanol/air (Koa) model: 0.00405
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0501
Mackay model : 0.105
Octanol/air (Koa) model: 0.245
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.9165 E-12 cm3/molecule-sec
Half-Life = 0.672 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.064 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0774 (Junge-Pankow, Mackay avg)
0.245 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 142.7 L/kg (MCI method)
Log Koc: 2.154 (MCI method)
Koc : 63.26 L/kg (Kow method)
Log Koc: 1.801 (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 = 0.736 (BCF = 5.449 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8745 days (HL = 0.1335 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.944 (BCF = 8.798)
Log BAF Arnot-Gobas method (upper trophic) = 0.944 (BAF = 8.798)
log Kow used: 2.01 (estimated)
Volatilization from Water:
Henry LC: 1.52E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.093E+006 hours (2.539E+005 days)
Half-Life from Model Lake : 6.646E+007 hours (2.769E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.16 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 0.000912 16.1 1000
Water 14.2 1.44e+003 1000
Soil 85.7 2.88e+003 1000
Sediment 0.132 1.3e+004 0
Persistence Time: 2.4e+003 hr