- 5 of 5 defined stereocentres
(1S,4R,5S,6S,7S)-2,8-Dioxabicyclo[3.2.1]octane-4,6,7-triyl triacetate
CC(=O)O[C@@H]1CO[C@@H]2[C@H]([C@H]([C@H]1O2)OC(=O)C)OC(=O)C
InChI=1S/C12H16O8/c1-5(13)17-8-4-16-12-11(19-7(3)15)10(9(8)20-12)18-6(2)14/h8-12H,4H2,1-3H3/t8-,9+,10+,11+,12+/m1/s1
NVLOPTSHMAWLPP-DGORSVRFSA-N
CSID:167609, http://www.chemspider.com/Chemical-Structure.167609.html (accessed 07:26, Sep 25, 2023)
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) = -1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.86 (Adapted Stein & Brown method) Melting Pt (deg C): 28.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000413 (Modified Grain method) Subcooled liquid VP: 0.000439 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): 1.098e+005 log Kow used: -1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0073e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-014 atm-m3/mole Group Method: 5.11E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.427E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.03 (KowWin est) Log Kaw used: -11.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4381 Biowin2 (Non-Linear Model) : 0.9865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9655 (weeks ) Biowin4 (Primary Survey Model) : 4.0993 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9719 Biowin6 (MITI Non-Linear Model): 0.7263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6757 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): 0.0585 Pa (0.000439 mm Hg) Log Koa (Koawin est ): 10.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.13E-005 Octanol/air (Koa) model: 0.0143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00185 Mackay model : 0.00408 Octanol/air (Koa) model: 0.534 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.8890 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.679 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.725E-001 L/mol-sec Kb Half-Life at pH 8: 29.442 days Kb Half-Life at pH 7: 294.416 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.03 (estimated) Volatilization from Water: Henry LC: 3.91E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.542E+010 hours (1.059E+009 days) Half-Life from Model Lake : 2.773E+011 hours (1.156E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.23e-007 7.36 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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