This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 038205-60-6
SMILES : n1c(C)sc(C(=O)C)c1C
CHEM :
MOL FOR: C7 H9 N1 O1 S1
MOL WT : 155.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 246.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0154 (Modified Grain method)
VP (Pa, 25 deg C) : 2.05 (Modified Grain method)
Subcooled liquid VP: 0.0324 mm Hg (25 deg C, Mod-Grain method)
: 4.32 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2223
log Kow used: 1.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12855 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.50E-009 atm-m3/mole (8.61E-004 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: 1.415E-006 atm-m3/mole (1.434E-001 Pa-m3/mole)
VP: 0.0154 mm Hg (source: MPBPVP)
WS: 2.22E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.77 (KowWin est)
Log Kaw used: -6.459 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7898
Biowin2 (Non-Linear Model) : 0.8184
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6840 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4645 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4514
Biowin6 (MITI Non-Linear Model): 0.3804
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3789
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): 4.32 Pa (0.0324 mm Hg)
Log Koa (Koawin est ): 8.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.94E-007
Octanol/air (Koa) model: 4.16E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.51E-005
Mackay model : 5.56E-005
Octanol/air (Koa) model: 0.00332
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.7740 E-12 cm3/molecule-sec
Half-Life = 6.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 72.352 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.03E-005 (Junge-Pankow, Mackay avg)
0.00332 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 74.73 L/kg (MCI method)
Log Koc: 1.873 (MCI method)
Koc : 125.8 L/kg (Kow method)
Log Koc: 2.100 (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 v3.00):
Log BCF from regression-based method = 0.249 (BCF = 1.772 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5856 days (HL = 0.02597 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.528 (BCF = 3.375)
Log BAF Arnot-Gobas method (upper trophic) = 0.528 (BAF = 3.375)
log Kow used: 1.77 (estimated)
Volatilization from Water:
Henry LC: 8.5E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.582E+004 hours (3576 days)
Half-Life from Model Lake : 9.363E+005 hours (3.901E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.08 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 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 0.0726 145 1000
Water 19.1 900 1000
Soil 80.8 1.8e+003 1000
Sediment 0.105 8.1e+003 0
Persistence Time: 1.52e+003 hr