3,6-Dimethyl-1,2-dithiane 1-oxide
CC1CCC(S(=O)S1)C
InChI=1S/C6H12OS2/c1-5-3-4-6(2)9(7)8-5/h5-6H,3-4H2,1-2H3
OWKLFWLTKPDGGO-UHFFFAOYSA-N
CSID:218123, http://www.chemspider.com/Chemical-Structure.218123.html (accessed 21:27, Mar 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.96 (Adapted Stein & Brown method) Melting Pt (deg C): 54.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00693 (Modified Grain method) Subcooled liquid VP: 0.0129 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): 1614 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4796e+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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.281E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6693 Biowin2 (Non-Linear Model) : 0.6628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8361 (weeks ) Biowin4 (Primary Survey Model) : 3.6107 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2886 Biowin6 (MITI Non-Linear Model): 0.1230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5158 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): 1.72 Pa (0.0129 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.3E-005 Mackay model : 0.00014 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.3854 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.019 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 90.34 Log Koc: 1.956 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 = 0.750 (BCF = 5.619) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 9.28E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 809.9 hours (33.74 days) Half-Life from Model Lake : 8942 hours (372.6 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.118 0.967 1000 Water 33.5 360 1000 Soil 66.2 720 1000 Sediment 0.105 3.24e+003 0 Persistence Time: 404 hr
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