2-Sulfanylethanesulfonic acid
C(CS(=O)(=O)O)S
InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
ZNEWHQLOPFWXOF-UHFFFAOYSA-N
CSID:578, http://www.chemspider.com/Chemical-Structure.578.html (accessed 12:42, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.12 (Adapted Stein & Brown method) Melting Pt (deg C): 71.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.55E-005 (Modified Grain method) Subcooled liquid VP: 0.000209 mm Hg (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: -1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.413E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.95 (KowWin est) Log Kaw used: -7.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7882 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0775 (weeks ) Biowin4 (Primary Survey Model) : 3.8197 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3880 Biowin6 (MITI Non-Linear Model): 0.3274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8881 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): 0.0279 Pa (0.000209 mm Hg) Log Koa (Koawin est ): 5.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000108 Octanol/air (Koa) model: 1.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00387 Mackay model : 0.00854 Octanol/air (Koa) model: 9.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.7496 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.002 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00621 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.782 Log Koc: 0.251 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.95 (estimated) Volatilization from Water: Henry LC: 5.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.177E+006 hours (4.905E+004 days) Half-Life from Model Lake : 1.284E+007 hours (5.351E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0138 6 1000 Water 39.2 360 1000 Soil 60.8 720 1000 Sediment 0.0716 3.24e+003 0 Persistence Time: 572 hr
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