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CAS Number: 134568-42-6
SMILES : CC=CSS(=O)CC=C
CHEM :
MOL FOR: C6 H10 O1 S2
MOL WT : 162.27
------------------------------ 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) = 1.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 268.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00967 (Modified Grain method)
VP (Pa, 25 deg C) : 1.29 (Modified Grain method)
Subcooled liquid VP: 0.0102 mm Hg (25 deg C, Mod-Grain method)
: 1.36 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1975
log Kow used: 1.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2447e+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: 1.045E-006 atm-m3/mole (1.059E-001 Pa-m3/mole)
VP: 0.00967 mm Hg (source: MPBPVP)
WS: 1.98E+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) : 0.6703
Biowin2 (Non-Linear Model) : 0.6692
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8406 (weeks )
Biowin4 (Primary Survey Model) : 3.6136 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3102
Biowin6 (MITI Non-Linear Model): 0.1726
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4149
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): 1.36 Pa (0.0102 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-006
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.97E-005
Mackay model : 0.000176
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 315.1212 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 322.7212 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 24.439 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.863 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.768750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 932.997 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 705.984 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000128 (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 : 119.3 L/kg (Kow method)
Log Koc: 2.077 (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 = 0.849 (BCF = 7.055 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6393 days (HL = 0.2295 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.813 (BCF = 6.509)
Log BAF Arnot-Gobas method (upper trophic) = 0.813 (BAF = 6.509)
log Kow used: 1.79 (estimated)
Volatilization from Water:
Henry LC: 1.05E-006 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 714.7 hours (29.78 days)
Half-Life from Model Lake : 7904 hours (329.3 days)
Removal In Wastewater Treatment:
Total removal: 2.15 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0938 0.774 1000
Water 32.9 360 1000
Soil 66.9 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 407 hr