This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 137641-05-5
SMILES : Fc1ccc(cc1)NC(=O)c3nc(Oc2cccc(c2)C(F)(F)F)ccc3
CHEM :
MOL FOR: C19 H12 F4 N2 O2
MOL WT : 376.31
------------------------------ 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) = 5.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.08E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.43E-007 (Modified Grain method)
Subcooled liquid VP: 8.33E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.11E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1103
log Kow used: 5.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7046 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.23E-012 atm-m3/mole (3.28E-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: 4.848E-009 atm-m3/mole (4.912E-004 Pa-m3/mole)
VP: 1.08E-009 mm Hg (source: MPBPVP)
WS: 0.11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.37 (KowWin est)
Log Kaw used: -9.879 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.249
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5745
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1212 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.3077 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0409
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0376
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): 1.11E-005 Pa (8.33E-008 mm Hg)
Log Koa (Koawin est ): 15.249
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.27
Octanol/air (Koa) model: 436
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.907
Mackay model : 0.956
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.3292 E-12 cm3/molecule-sec
Half-Life = 2.007 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.085 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.931 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.454E+004 L/kg (MCI method)
Log Koc: 4.163 (MCI method)
Koc : 7530 L/kg (Kow method)
Log Koc: 3.877 (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 = 3.213 (BCF = 1632 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5728 days (HL = 3.74 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.137 (BCF = 1370)
Log BAF Arnot-Gobas method (upper trophic) = 3.200 (BAF = 1586)
log Kow used: 5.37 (estimated)
Volatilization from Water:
Henry LC: 3.23E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.516E+008 hours (1.465E+007 days)
Half-Life from Model Lake : 3.836E+009 hours (1.598E+008 days)
Removal In Wastewater Treatment:
Total removal: 86.41 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.67 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 7.77e-005 48.2 1000
Water 3.53 4.32e+003 1000
Soil 90.5 8.64e+003 1000
Sediment 5.99 3.89e+004 0
Persistence Time: 8.64e+003 hr