Try beta.chemspider
1,3,2-Benzodioxathiole 2,2-dioxide
c1ccc2c(c1)OS(=O)(=O)O2
InChI=1S/C6H4O4S/c7-11(8)9-5-3-1-2-4-6(5)10-11/h1-4H
ORZMSMCZBZARKY-UHFFFAOYSA-N
CSID:3005987, http://www.chemspider.com/Chemical-Structure.3005987.html (accessed 21:44, Jun 15, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.33 (Adapted Stein & Brown method) Melting Pt (deg C): 82.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000669 (Modified Grain method) Subcooled liquid VP: 0.00237 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): 3401 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.059 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.456E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -4.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6656 Biowin2 (Non-Linear Model) : 0.6374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8187 (weeks ) Biowin4 (Primary Survey Model) : 3.5994 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2328 Biowin6 (MITI Non-Linear Model): 0.1231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 0.316 Pa (0.00237 mm Hg) Log Koa (Koawin est ): 5.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49E-006 Octanol/air (Koa) model: 1.07E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000343 Mackay model : 0.000759 Octanol/air (Koa) model: 8.55E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6012 E-12 cm3/molecule-sec Half-Life = 0.575 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.900 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000551 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 298.1 Log Koc: 2.474 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 = 0.424 (BCF = 2.657) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 1.62E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 475.5 hours (19.81 days) Half-Life from Model Lake : 5298 hours (220.7 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.49 13.8 1000 Water 38.5 360 1000 Soil 59.9 720 1000 Sediment 0.0897 3.24e+003 0 Persistence Time: 385 hr
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