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CAS Number: 156953-82-1
SMILES : COC1=NC(=O)c2c(S1)nc3ccccc32
CHEM :
MOL FOR: C11 H8 N2 O2 S1
MOL WT : 232.26
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 178.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.64E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.19E-006 (Modified Grain method)
Subcooled liquid VP: 1.83E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000244 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 111.4
log Kow used: 2.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1307.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.64E-014 atm-m3/mole (2.68E-009 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: 1.273E-010 atm-m3/mole (1.290E-005 Pa-m3/mole)
VP: 4.64E-008 mm Hg (source: MPBPVP)
WS: 111 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (KowWin est)
Log Kaw used: -11.967 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.807
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6370
Biowin2 (Non-Linear Model) : 0.4282
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6859 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5126 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0545
Biowin6 (MITI Non-Linear Model): 0.0246
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3748
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): 0.000244 Pa (1.83E-006 mm Hg)
Log Koa (Koawin est ): 14.807
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0123
Octanol/air (Koa) model: 157
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.308
Mackay model : 0.496
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 190.7802 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.673 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.402 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6169 L/kg (MCI method)
Log Koc: 3.790 (MCI method)
Koc : 254.3 L/kg (Kow method)
Log Koc: 2.405 (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 = 1.540 (BCF = 34.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1202 days (HL = 1.319 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.812 (BCF = 64.91)
Log BAF Arnot-Gobas method (upper trophic) = 1.812 (BAF = 64.91)
log Kow used: 2.84 (estimated)
Volatilization from Water:
Henry LC: 2.64E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.38E+010 hours (1.408E+009 days)
Half-Life from Model Lake : 3.687E+011 hours (1.536E+010 days)
Removal In Wastewater Treatment:
Total removal: 4.54 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.42 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 2.99e-007 1.35 1000
Water 10.7 900 1000
Soil 85.5 1.8e+003 1000
Sediment 3.81 8.1e+003 0
Persistence Time: 1.91e+003 hr