3-Methyl-2,5-dihydrothiophene 1,1-dioxide
CC1=CCS(=O)(=O)C1
InChI=1S/C5H8O2S/c1-5-2-3-8(6,7)4-5/h2H,3-4H2,1H3
FAYFWMOSHFCQPG-UHFFFAOYSA-N
CSID:64103, http://www.chemspider.com/Chemical-Structure.64103.html (accessed 02:18, Apr 18, 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) = 0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.89 (Adapted Stein & Brown method) Melting Pt (deg C): 27.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.122 (Modified Grain method) Subcooled liquid VP: 0.129 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): 7.456e+004 log Kow used: 0.10 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 78.5 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3159e+005 mg/L Wat Sol (Exper. database match) = 78.50 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.68E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.846E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.10 (KowWin est) Log Kaw used: -3.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6846 Biowin2 (Non-Linear Model) : 0.7562 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9071 (weeks ) Biowin4 (Primary Survey Model) : 3.6570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3650 Biowin6 (MITI Non-Linear Model): 0.3167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4430 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): 17.2 Pa (0.129 mm Hg) Log Koa (Koawin est ): 3.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-007 Octanol/air (Koa) model: 1.13E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.3E-006 Mackay model : 1.4E-005 Octanol/air (Koa) model: 9.06E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.3611 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.332 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.01E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.97 Log Koc: 1.544 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: 0.10 (estimated) Volatilization from Water: Henry LC: 6.68E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 101.9 hours (4.248 days) Half-Life from Model Lake : 1208 hours (50.35 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.088 0.516 1000 Water 48.3 360 1000 Soil 51.5 720 1000 Sediment 0.0894 3.24e+003 0 Persistence Time: 323 hr
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