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CAS Num: 000067-71-0
SMILES : O=S(=O)(C)C
CHEM : Methane, sulfonylbis-
MOL FOR: C2 H6 O2 S1
MOL WT : 94.13
------------------------------ 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) = -1.11
Log Kow (Exper. database match) = -1.41
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 144.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00735 (Modified Grain method)
VP (Pa, 25 deg C) : 0.981 (Modified Grain method)
MP (exp database): 109 deg C
BP (exp database): 238 deg C
Subcooled liquid VP: 0.0491 mm Hg (25 deg C, Mod-Grain method)
: 6.55 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.41 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.24E-006 atm-m3/mole (6.32E-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: 9.103E-010 atm-m3/mole (9.224E-005 Pa-m3/mole)
VP: 0.00735 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.41 (exp database)
Log Kaw used: -3.593 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.183
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7027
Biowin2 (Non-Linear Model) : 0.8419
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9912 (weeks )
Biowin4 (Primary Survey Model) : 3.7119 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4329
Biowin6 (MITI Non-Linear Model): 0.4619
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6769
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): 6.55 Pa (0.0491 mm Hg)
Log Koa (Koawin est ): 2.183
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.58E-007
Octanol/air (Koa) model: 3.74E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.66E-005
Mackay model : 3.67E-005
Octanol/air (Koa) model: 2.99E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.1216 E-12 cm3/molecule-sec
Half-Life = 5.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 60.498 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.66E-005 (Junge-Pankow, Mackay avg)
2.99E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.132 L/kg (MCI method)
Log Koc: 0.329 (MCI method)
Koc : 1.476 L/kg (Kow method)
Log Koc: 0.169 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7216 days (HL = 0.01899 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8948)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8948)
log Kow used: -1.41 (expkow database)
Volatilization from Water:
Henry LC: 6.24E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 92.02 hours (3.834 days)
Half-Life from Model Lake : 1085 hours (45.22 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.3 121 1000
Water 43.7 360 1000
Soil 49.9 720 1000
Sediment 0.0838 3.24e+003 0
Persistence Time: 364 hr