1,2-Dithiane 1,1-dioxide
C1CCS(=O)(=O)SC1
InChI=1S/C4H8O2S2/c5-8(6)4-2-1-3-7-8/h1-4H2
QGRBLDWNIGDYOW-UHFFFAOYSA-N
CSID:216789, http://www.chemspider.com/Chemical-Structure.216789.html (accessed 12:08, Sep 27, 2023)
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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 251.74 (Adapted Stein & Brown method) Melting Pt (deg C): 56.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0123 (Modified Grain method) Subcooled liquid VP: 0.0243 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): 7517 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.71e+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 : 7.49E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.278E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -3.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6751 Biowin2 (Non-Linear Model) : 0.7000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8628 (weeks ) Biowin4 (Primary Survey Model) : 3.6281 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3382 Biowin6 (MITI Non-Linear Model): 0.2844 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3560 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): 3.24 Pa (0.0243 mm Hg) Log Koa (Koawin est ): 4.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E-007 Octanol/air (Koa) model: 1.16E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.34E-005 Mackay model : 7.41E-005 Octanol/air (Koa) model: 9.27E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.7477 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.522 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.38E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.51 Log Koc: 1.695 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 = 0.196 (BCF = 1.572) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 7.49E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 97.7 hours (4.071 days) Half-Life from Model Lake : 1169 hours (48.72 days) Removal In Wastewater Treatment: Total removal: 2.32 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.164 1.04 1000 Water 43 360 1000 Soil 56.7 720 1000 Sediment 0.0895 3.24e+003 0 Persistence Time: 344 hr
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