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 Number: 94278-25-8
SMILES : o1c(CSC(=O)C(C)C)ccc1
CHEM :
MOL FOR: C9 H12 O2 S1
MOL WT : 184.25
------------------------------ 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) = 2.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 256.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0144 (Modified Grain method)
VP (Pa, 25 deg C) : 1.92 (Modified Grain method)
Subcooled liquid VP: 0.0195 mm Hg (25 deg C, Mod-Grain method)
: 2.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 680.6
log Kow used: 2.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1639.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.86E-006 atm-m3/mole (8.98E-001 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: 5.129E-006 atm-m3/mole (5.197E-001 Pa-m3/mole)
VP: 0.0144 mm Hg (source: MPBPVP)
WS: 681 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.21 (KowWin est)
Log Kaw used: -3.441 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.651
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6598
Biowin2 (Non-Linear Model) : 0.5968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7920 (weeks )
Biowin4 (Primary Survey Model) : 3.5819 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0831
Biowin6 (MITI Non-Linear Model): 0.0679
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2175
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): 2.6 Pa (0.0195 mm Hg)
Log Koa (Koawin est ): 5.651
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-006
Octanol/air (Koa) model: 1.1E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.17E-005
Mackay model : 9.23E-005
Octanol/air (Koa) model: 8.79E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.9816 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.189 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.7E-005 (Junge-Pankow, Mackay avg)
8.79E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 92.4 L/kg (MCI method)
Log Koc: 1.966 (MCI method)
Koc : 82.84 L/kg (Kow method)
Log Koc: 1.918 (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 = 1.125 (BCF = 13.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9259 days (HL = 0.1186 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.081 (BCF = 12.06)
Log BAF Arnot-Gobas method (upper trophic) = 1.081 (BAF = 12.06)
log Kow used: 2.21 (estimated)
Volatilization from Water:
Henry LC: 8.86E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 91.08 hours (3.795 days)
Half-Life from Model Lake : 1107 hours (46.14 days)
Removal In Wastewater Treatment:
Total removal: 2.97 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.39 percent
Total to Air: 0.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.274 2.38 1000
Water 28.3 360 1000
Soil 71.3 720 1000
Sediment 0.157 3.24e+003 0
Persistence Time: 427 hr