Isethionic acid C_{2}H_{6}O_{4}S structure
Molecular Formula | C_{2}H_{6}O_{4}S |
Average mass | 126.132 Da |
Density | 1.6±0.1 g/cm^{3} |
Boiling Point | |
Flash Point | |
Molar Refractivity | 23.2±0.4 cm^{3} |
Polarizability | 9.2±0.5 10^{-24}cm^{3} |
Surface Tension | 75.0±3.0 dyne/cm |
Molar Volume | 77.6±3.0 cm^{3} |
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.6±0.1 g/cm^{3} |
Boiling Point: | |
Vapour Pressure: | |
Enthalpy of Vaporization: | |
Flash Point: | |
Index of Refraction: | 1.509 |
Molar Refractivity: | 23.2±0.4 cm^{3} |
#H bond acceptors: | 4 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 0 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.30 (Adapted Stein & Brown method) Melting Pt (deg C): 76.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-005 (Modified Grain method) MP (exp database): < 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -3.36 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.460E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.36 (KowWin est) Log Kaw used: -10.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9546 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2730 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9724 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5969 Biowin6 (MITI Non-Linear Model): 0.6787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0208 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0117 Pa (8.8E-005 mm Hg) Log Koa (Koawin est ): 7.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000256 Octanol/air (Koa) model: 4.29E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00915 Mackay model : 0.02 Octanol/air (Koa) model: 0.000343 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4497 E-12 cm3/molecule-sec Half-Life = 1.963 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: -3.36 (estimated) Volatilization from Water: Henry LC: 6.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.076E+009 hours (4.484E+007 days) Half-Life from Model Lake : 1.174E+010 hours (4.892E+008 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 2.16e-005 47.1 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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