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Thietane 1,1-dioxide
C1CS(=O)(=O)C1
InChI=1S/C3H6O2S/c4-6(5)2-1-3-6/h1-3H2
FCFMKFHUNDYKEG-UHFFFAOYSA-N
CSID:233452, http://www.chemspider.com/Chemical-Structure.233452.html (accessed 05:14, Apr 24, 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) = -0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 176.14 (Adapted Stein & Brown method) Melting Pt (deg C): 5.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.677e+005 log Kow used: -0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.541e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.464E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.73 (KowWin est) Log Kaw used: -3.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6970 Biowin2 (Non-Linear Model) : 0.8178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9646 (weeks ) Biowin4 (Primary Survey Model) : 3.6946 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4556 Biowin6 (MITI Non-Linear Model): 0.5427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4760 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): 141 Pa (1.06 mm Hg) Log Koa (Koawin est ): 3.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E-008 Octanol/air (Koa) model: 3.06E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.67E-007 Mackay model : 1.7E-006 Octanol/air (Koa) model: 2.45E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4137 E-12 cm3/molecule-sec Half-Life = 1.976 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.709 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.23E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.71 Log Koc: 1.068 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: -0.73 (estimated) Volatilization from Water: Henry LC: 3.65E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 166.3 hours (6.93 days) Half-Life from Model Lake : 1901 hours (79.19 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.16 47.4 1000 Water 46.7 360 1000 Soil 49.1 720 1000 Sediment 0.0856 3.24e+003 0 Persistence Time: 349 hr
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