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5,6-Dimethyl-2,3-dihydro-1,4-oxathiine
CC1=C(SCCO1)C
InChI=1S/C6H10OS/c1-5-6(2)8-4-3-7-5/h3-4H2,1-2H3
PTTNBODNLVGCSY-UHFFFAOYSA-N
CSID:476991, http://www.chemspider.com/Chemical-Structure.476991.html (accessed 21:40, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.85 (Adapted Stein & Brown method) Melting Pt (deg C): 8.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.972 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3140 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.304E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -2.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3382 Biowin2 (Non-Linear Model) : 0.0937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9028 (weeks ) Biowin4 (Primary Survey Model) : 3.6501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3665 Biowin6 (MITI Non-Linear Model): 0.3040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1797 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): 118 Pa (0.884 mm Hg) Log Koa (Koawin est ): 3.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55E-008 Octanol/air (Koa) model: 1.42E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.19E-007 Mackay model : 2.04E-006 Octanol/air (Koa) model: 1.14E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.4780 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.723 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 1.48E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.11 Log Koc: 1.382 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 = 0.622 (BCF = 4.184) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 0.000222 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.174 hours Half-Life from Model Lake : 141.2 hours (5.884 days) Removal In Wastewater Treatment: Total removal: 11.48 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 9.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.185 0.491 1000 Water 39.9 360 1000 Soil 59.8 720 1000 Sediment 0.109 3.24e+003 0 Persistence Time: 229 hr
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