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- Double-bond stereo
(1E)-1-(Methylsulfonyl)-1-propene
CS(=O)(=O)\C=C\C
InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3-4H,1-2H3/b4-3+
IPFWVVDOIDUDIJ-ONEGZZNKSA-N
CSID:10300858, http://www.chemspider.com/Chemical-Structure.10300858.html (accessed 08:13, Jun 30, 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) = -0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 193.60 (Adapted Stein & Brown method) Melting Pt (deg C): 2.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.496 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.95e+005 log Kow used: -0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6197e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.022E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.34 (KowWin est) Log Kaw used: -2.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6903 Biowin2 (Non-Linear Model) : 0.7862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9336 (weeks ) Biowin4 (Primary Survey Model) : 3.6744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3678 Biowin6 (MITI Non-Linear Model): 0.3000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5299 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): 60.3 Pa (0.452 mm Hg) Log Koa (Koawin est ): 2.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.98E-008 Octanol/air (Koa) model: 1E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.8E-006 Mackay model : 3.98E-006 Octanol/air (Koa) model: 8.02E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.5968 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.1968 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.969 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 2.89E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.05 Log Koc: 1.256 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: -0.34 (estimated) Volatilization from Water: Henry LC: 2.74E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.54 hours (1.023 days) Half-Life from Model Lake : 359.7 hours (14.99 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.73 percent Total to Air: 1.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.853 4.08 1000 Water 49.2 360 1000 Soil 49.8 720 1000 Sediment 0.0904 3.24e+003 0 Persistence Time: 290 hr
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