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: 143038-13-5
SMILES : CCCSS(=O)C=CC
CHEM :
MOL FOR: C6 H12 O1 S2
MOL WT : 164.28
------------------------------ 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) = 1.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00884 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18 (Modified Grain method)
Subcooled liquid VP: 0.00954 mm Hg (25 deg C, Mod-Grain method)
: 1.27 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1479
log Kow used: 1.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2179e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.292E-006 atm-m3/mole (1.309E-001 Pa-m3/mole)
VP: 0.00884 mm Hg (source: MPBPVP)
WS: 1.48E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6693
Biowin2 (Non-Linear Model) : 0.6628
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8361 (weeks )
Biowin4 (Primary Survey Model) : 3.6107 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3354
Biowin6 (MITI Non-Linear Model): 0.2206
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5819
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): 1.27 Pa (0.00954 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.36E-006
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.52E-005
Mackay model : 0.000189
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 291.8129 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 299.4129 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 26.391 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 25.721 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000137 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.28 L/kg (MCI method)
Log Koc: 1.548 (MCI method)
Koc : 142.6 L/kg (Kow method)
Log Koc: 2.154 (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 = 0.939 (BCF = 8.68 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6298 days (HL = 0.2345 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.927 (BCF = 8.449)
Log BAF Arnot-Gobas method (upper trophic) = 0.927 (BAF = 8.449)
log Kow used: 1.93 (estimated)
Volatilization from Water:
Henry LC: 1.29E-006 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 582.1 hours (24.26 days)
Half-Life from Model Lake : 6458 hours (269.1 days)
Removal In Wastewater Treatment:
Total removal: 2.26 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.105 0.864 1000
Water 32.9 360 1000
Soil 66.9 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 407 hr