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CAS Number: 946578-00-3
SMILES : FC(F)(F)c1ncc(cc1)C(C)S(=O)(=NC(#N))C
CHEM :
MOL FOR: C10 H10 F3 N3 O1 S1
MOL WT : 277.27
------------------------------ 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) = 3.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 369.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.38E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000583 (Modified Grain method)
Subcooled liquid VP: 4.58E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00611 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 34.81
log Kow used: 3.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 681.47 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 4.590E-008 atm-m3/mole (4.651E-003 Pa-m3/mole)
VP: 4.38E-006 mm Hg (source: MPBPVP)
WS: 34.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0594
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8593 (months )
Biowin4 (Primary Survey Model) : 3.1546 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0784
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0648
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): 0.00611 Pa (4.58E-005 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000491
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0174
Mackay model : 0.0378
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.5365 E-12 cm3/molecule-sec
Half-Life = 0.647 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.762 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0276 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 390.1 L/kg (MCI method)
Log Koc: 2.591 (MCI method)
Koc : 2466 L/kg (Kow method)
Log Koc: 3.392 (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 = 1.737 (BCF = 54.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7203 days (HL = 0.1904 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.706 (BCF = 50.83)
Log BAF Arnot-Gobas method (upper trophic) = 1.706 (BAF = 50.83)
log Kow used: 3.14 (estimated)
Volatilization from Water:
Henry LC: 4.59E-008 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.124E+004 hours (885 days)
Half-Life from Model Lake : 2.318E+005 hours (9660 days)
Removal In Wastewater Treatment:
Total removal: 7.07 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.94 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 0.147 15.5 1000
Water 12.9 1.44e+003 1000
Soil 86.7 2.88e+003 1000
Sediment 0.306 1.3e+004 0
Persistence Time: 2.08e+003 hr