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CAS Number: 180409-60-3
SMILES : FC(F)(F)c3ccc(F)c(F)c3C(=NC(=O)Cc1ccccc1)NOCC2CC2
CHEM :
MOL FOR: C20 H17 F5 N2 O2
MOL WT : 412.36
------------------------------ 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) = 5.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 184.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.38E-006 (Modified Grain method)
Subcooled liquid VP: 8.18E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000109 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04249
log Kow used: 5.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.2123 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.76E-011 atm-m3/mole (3.81E-006 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: 2.286E-007 atm-m3/mole (2.316E-002 Pa-m3/mole)
VP: 1.79E-008 mm Hg (source: MPBPVP)
WS: 0.0425 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.60 (KowWin est)
Log Kaw used: -8.813 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.413
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.4064
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9082 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9417 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3246
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0899
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): 0.000109 Pa (8.18E-007 mm Hg)
Log Koa (Koawin est ): 14.413
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0275
Octanol/air (Koa) model: 63.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.498
Mackay model : 0.688
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.2462 E-12 cm3/molecule-sec
Half-Life = 1.712 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.549 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.593 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.602E+007 L/kg (MCI method)
Log Koc: 7.557 (MCI method)
Koc : 1.002E+004 L/kg (Kow method)
Log Koc: 4.001 (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 = 3.361 (BCF = 2295 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7941 days (HL = 6.225 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.332 (BCF = 2146)
Log BAF Arnot-Gobas method (upper trophic) = 3.553 (BAF = 3573)
log Kow used: 5.60 (estimated)
Volatilization from Water:
Henry LC: 3.76E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.162E+007 hours (1.318E+006 days)
Half-Life from Model Lake : 3.449E+008 hours (1.437E+007 days)
Removal In Wastewater Treatment:
Total removal: 89.42 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.67 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 7.95e-005 41.1 1000
Water 0.557 4.32e+003 1000
Soil 52.2 8.64e+003 1000
Sediment 47.2 3.89e+004 0
Persistence Time: 1.51e+004 hr