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CAS Number: 35250-67-0
SMILES : c1cn(c(c1)C(=O))Cc2cccs2
CHEM :
MOL FOR: C10 H9 N1 O1 S1
MOL WT : 191.25
------------------------------ 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) = 2.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 317.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000163 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0218 (Modified Grain method)
Subcooled liquid VP: 0.000767 mm Hg (25 deg C, Mod-Grain method)
: 0.102 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 253.5
log Kow used: 2.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 638.47 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Thiophenes
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.12E-008 atm-m3/mole (2.14E-003 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: 1.618E-007 atm-m3/mole (1.640E-002 Pa-m3/mole)
VP: 0.000163 mm Hg (source: MPBPVP)
WS: 254 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (KowWin est)
Log Kaw used: -6.062 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.732
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9411
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7989 (weeks )
Biowin4 (Primary Survey Model) : 3.7685 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5482
Biowin6 (MITI Non-Linear Model): 0.5853
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3787
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.102 Pa (0.000767 mm Hg)
Log Koa (Koawin est ): 8.732
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.93E-005
Octanol/air (Koa) model: 0.000132
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00106
Mackay model : 0.00234
Octanol/air (Koa) model: 0.0105
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.2873 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.319 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0017 (Junge-Pankow, Mackay avg)
0.0105 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214 L/kg (MCI method)
Log Koc: 2.330 (MCI method)
Koc : 148.8 L/kg (Kow method)
Log Koc: 2.173 (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 = 1.430 (BCF = 26.89 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0553 days (HL = 0.8804 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.644 (BCF = 44.03)
Log BAF Arnot-Gobas method (upper trophic) = 1.644 (BAF = 44.03)
log Kow used: 2.67 (estimated)
Volatilization from Water:
Henry LC: 2.12E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.819E+004 hours (1591 days)
Half-Life from Model Lake : 4.168E+005 hours (1.737E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.68 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.58 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 0.157 2.64 1000
Water 22.7 360 1000
Soil 76.9 720 1000
Sediment 0.228 3.24e+003 0
Persistence Time: 546 hr