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2,4,4-Trimethyl-1,3-oxathiane
CC1(C)CCOC(C)S1
InChI=1S/C7H14OS/c1-6-8-5-4-7(2,3)9-6/h6H,4-5H2,1-3H3
RRVYBZOPLAEEFE-UHFFFAOYSA-N
Date of deprecation: 12:48, Oct 22, 2013 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 178.46 (Adapted Stein & Brown method) Melting Pt (deg C): 8.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2194 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7215.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.122E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -3.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1466 Biowin2 (Non-Linear Model) : 0.0145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6552 (weeks-months) Biowin4 (Primary Survey Model) : 3.4736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3993 Biowin6 (MITI Non-Linear Model): 0.2684 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1947 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): 126 Pa (0.945 mm Hg) Log Koa (Koawin est ): 5.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E-008 Octanol/air (Koa) model: 3.15E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.6E-007 Mackay model : 1.9E-006 Octanol/air (Koa) model: 2.52E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.5357 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.216 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.66 Log Koc: 1.540 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 = 0.702 (BCF = 5.037) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 1.26E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 57.43 hours (2.393 days) Half-Life from Model Lake : 727.9 hours (30.33 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 percent Total to Air: 0.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.203 2.43 1000 Water 34.9 900 1000 Soil 64.8 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 682 hr
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