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- 5 of 6 defined stereocentres
(3aS,5aS,6S,8aR,8bR)-5a-Methyl-6-[(2-methyl-2-propanyl)oxy]octahydro-3aH-indeno[4,5-d][1,3,2]dioxathiole 2-oxide
C[C@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@H]2OC(C)(C)C)OS(=O)O3
InChI=1S/C14H24O4S/c1-13(2,3)16-11-6-5-9-12-10(17-19(15)18-12)7-8-14(9,11)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12+,14-,19?/m0/s1
NGPIJBICSGJYBN-ZFCGFSJESA-N
CSID:20572622, http://www.chemspider.com/Chemical-Structure.20572622.html (accessed 13:25, Jul 1, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.95 (Adapted Stein & Brown method) Melting Pt (deg C): 127.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-006 (Modified Grain method) Subcooled liquid VP: 6.14E-005 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): 201.3 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.092E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -4.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1050 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1289 (months ) Biowin4 (Primary Survey Model) : 3.1150 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1212 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7302 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): 0.00819 Pa (6.14E-005 mm Hg) Log Koa (Koawin est ): 6.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000366 Octanol/air (Koa) model: 1.9E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0131 Mackay model : 0.0285 Octanol/air (Koa) model: 0.000152 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6287 E-12 cm3/molecule-sec Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.672 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0208 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1366 Log Koc: 3.135 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 = 0.970 (BCF = 9.342) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 4.68E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2126 hours (88.6 days) Half-Life from Model Lake : 2.334E+004 hours (972.4 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.387 11.3 1000 Water 26.1 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 0.129 1.3e+004 0 Persistence Time: 1.19e+003 hr
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