Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,7S)-8-Oxabicyclo[5.1.0]octane
C1CC[C@@H]2[C@@H](O2)CC1
InChI=1S/C7H12O/c1-2-4-6-7(8-6)5-3-1/h6-7H,1-5H2/t6-,7+
MLOZFLXCWGERSM-KNVOCYPGSA-N
CSID:558148, http://www.chemspider.com/Chemical-Structure.558148.html (accessed 08:13, 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) = 2.15 Log Kow (Exper. database match) = 1.26 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 138.05 (Adapted Stein & Brown method) Melting Pt (deg C): -41.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8979 log Kow used: 1.26 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7285.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-004 atm-m3/mole Group Method: 9.30E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.425E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (exp database) Log Kaw used: -2.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3468 Biowin2 (Non-Linear Model) : 0.1178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9426 (weeks ) Biowin4 (Primary Survey Model) : 3.6762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5034 Biowin6 (MITI Non-Linear Model): 0.5260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0577 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.07E+003 Pa (8.01 mm Hg) Log Koa (Koawin est ): 3.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E-009 Octanol/air (Koa) model: 4.99E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.01E-007 Mackay model : 2.25E-007 Octanol/air (Koa) model: 3.99E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7814 E-12 cm3/molecule-sec Half-Life = 1.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.495 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.63E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.39 Log Koc: 1.468 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.139E+000 L/mol-sec Ka Half-Life at pH 7: 37.499 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.270 (BCF = 1.863) log Kow used: 1.26 (expkow database) Volatilization from Water: Henry LC: 0.000219 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.912 hours Half-Life from Model Lake : 131.5 hours (5.479 days) Removal In Wastewater Treatment: Total removal: 11.26 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.68 percent Total to Air: 9.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.57 33 1000 Water 44.6 360 1000 Soil 45.7 720 1000 Sediment 0.0957 3.24e+003 0 Persistence Time: 212 hr
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