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CAS Number: 113866-44-7
SMILES : CSc1c(c2ccccc2n1)C=O
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) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 355.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00162 (Modified Grain method)
Subcooled liquid VP: 9.95E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0133 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 186.4
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 290.45 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.44E-011 atm-m3/mole (6.52E-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: 1.634E-008 atm-m3/mole (1.655E-003 Pa-m3/mole)
VP: 1.21E-005 mm Hg (source: MPBPVP)
WS: 186 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -8.580 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.410
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) : 0.5879
Biowin6 (MITI Non-Linear Model): 0.5617
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4974
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): 0.0133 Pa (9.95E-005 mm Hg)
Log Koa (Koawin est ): 11.410
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000226
Octanol/air (Koa) model: 0.0631
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0081
Mackay model : 0.0178
Octanol/air (Koa) model: 0.835
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.1781 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.896 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0129 (Junge-Pankow, Mackay avg)
0.835 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 205.4 L/kg (MCI method)
Log Koc: 2.313 (MCI method)
Koc : 182.5 L/kg (Kow method)
Log Koc: 2.261 (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 = 1.533 (BCF = 34.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1792 days (HL = 0.662 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.752 (BCF = 56.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.752 (BAF = 56.48)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 6.44E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.257E+007 hours (5.239E+005 days)
Half-Life from Model Lake : 1.372E+008 hours (5.715E+006 days)
Removal In Wastewater Treatment:
Total removal: 4.48 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.37 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 0.00115 1.79 1000
Water 17.8 360 1000
Soil 82 720 1000
Sediment 0.173 3.24e+003 0
Persistence Time: 760 hr