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CAS Num: 094278-26-9
SMILES : o1c(CSCCC(=O)OC)ccc1
CHEM :
MOL FOR: C9 H12 O3 S1
MOL WT : 200.25
------------------------------ 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) = 2.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 271.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00552 (Modified Grain method)
VP (Pa, 25 deg C) : 0.735 (Modified Grain method)
Subcooled liquid VP: 0.00888 mm Hg (25 deg C, Mod-Grain method)
: 1.18 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 808.3
log Kow used: 2.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 820.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-007 atm-m3/mole (2.03E-002 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: 1.799E-006 atm-m3/mole (1.823E-001 Pa-m3/mole)
VP: 0.00552 mm Hg (source: MPBPVP)
WS: 808 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (KowWin est)
Log Kaw used: -5.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.117
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8264
Biowin2 (Non-Linear Model) : 0.9859
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8968 (weeks )
Biowin4 (Primary Survey Model) : 3.7878 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5283
Biowin6 (MITI Non-Linear Model): 0.5757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6867
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): 1.18 Pa (0.00888 mm Hg)
Log Koa (Koawin est ): 7.117
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.53E-006
Octanol/air (Koa) model: 3.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.15E-005
Mackay model : 0.000203
Octanol/air (Koa) model: 0.000257
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.1561 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.077 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000147 (Junge-Pankow, Mackay avg)
0.000257 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 398.5 L/kg (MCI method)
Log Koc: 2.600 (MCI method)
Koc : 96.02 L/kg (Kow method)
Log Koc: 1.982 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec
Kb Half-Life at pH 8: 74.282 days
Kb Half-Life at pH 7: 2.034 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.005 (BCF = 10.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7887 days (HL = 0.01627 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.559 (BCF = 3.627)
Log BAF Arnot-Gobas method (upper trophic) = 0.559 (BAF = 3.627)
log Kow used: 2.03 (estimated)
Volatilization from Water:
Henry LC: 2E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4144 hours (172.7 days)
Half-Life from Model Lake : 4.533E+004 hours (1889 days)
Removal In Wastewater Treatment:
Total removal: 2.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.18 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.207 2.15 1000
Water 25.1 360 1000
Soil 74.3 720 1000
Sediment 0.41 3.24e+003 0
Persistence Time: 468 hr