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CAS Number: 92285-01-3
SMILES : O=S(CC=CSSCC=C)CC=C
CHEM :
MOL FOR: C9 H14 O1 S3
MOL WT : 234.39
------------------------------ 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) = 2.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 349.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.75E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.005 (Modified Grain method)
Subcooled liquid VP: 0.000138 mm Hg (25 deg C, Mod-Grain method)
: 0.0184 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 327.2
log Kow used: 2.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 343.06 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Sulfones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.19E-009 atm-m3/mole (6.27E-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: 3.535E-008 atm-m3/mole (3.581E-003 Pa-m3/mole)
VP: 3.75E-005 mm Hg (source: MPBPVP)
WS: 327 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.28 (KowWin est)
Log Kaw used: -6.597 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.877
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6360
Biowin2 (Non-Linear Model) : 0.4208
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6812 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5096 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2126
Biowin6 (MITI Non-Linear Model): 0.0616
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3259
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): 0.0184 Pa (0.000138 mm Hg)
Log Koa (Koawin est ): 8.877
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000163
Octanol/air (Koa) model: 0.000185
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00585
Mackay model : 0.0129
Octanol/air (Koa) model: 0.0146
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 415.8556 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 423.4556 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 18.519 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 18.186 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.968750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.537500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 555.870 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 466.498 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00937 (Junge-Pankow, Mackay avg)
0.0146 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 505.9 L/kg (MCI method)
Log Koc: 2.704 (MCI method)
Koc : 191.1 L/kg (Kow method)
Log Koc: 2.281 (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 = -0.171 (BCF = 0.6748 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5749 days (HL = 0.2661 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.226 (BCF = 16.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.226 (BAF = 16.81)
log Kow used: 2.28 (estimated)
Volatilization from Water:
Henry LC: 6.19E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.448E+005 hours (6034 days)
Half-Life from Model Lake : 1.58E+006 hours (6.583E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.60 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.51 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 0.0171 0.579 1000
Water 16.8 900 1000
Soil 82.7 1.8e+003 1000
Sediment 0.47 8.1e+003 0
Persistence Time: 1.21e+003 hr