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- 4 of 4 defined stereocentres
(8alpha)-12-Hydroxy-8,9-epoxyabiet-12-ene-7,11,14-trione
CC(C1=C(C(=O)[C@@]23O[C@]2(C1=O)C(=O)C[C@@H]4[C@@]3(CCC[C@]4(C)C)C)O)C
InChI=1S/C20H26O5/c1-10(2)13-14(22)16(24)20-18(5)8-6-7-17(3,4)11(18)9-12(21)19(20,25-20)15(13)23/h10-11,22H,6-9H2,1-5H3/t11-,18-,19-,20-/m0/s1
DOXLTWHGRVFSOD-NWJJKOQUSA-N
Date of deprecation: 15:30, May 20, 2015 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.11 (Adapted Stein & Brown method) Melting Pt (deg C): 200.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-009 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): 0.05595 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054065 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.206E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -10.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3212 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6690 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7872 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5105 Biowin6 (MITI Non-Linear Model): 0.1587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8053 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): 1.43E-007 Pa (1.07E-009 mm Hg) Log Koa (Koawin est ): 16.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21 Octanol/air (Koa) model: 2.97E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5638 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.182 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.8 Log Koc: 1.444 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 5.991E-012 L/mol-sec Ka Half-Life at pH 7: 3.666E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.868 (BCF = 7372) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 1.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.336E+008 hours (2.64E+007 days) Half-Life from Model Lake : 6.912E+009 hours (2.88E+008 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 0.0017 2.15 1000 Water 1.35 4.32e+003 1000 Soil 59.9 8.64e+003 1000 Sediment 38.8 3.89e+004 0 Persistence Time: 1.19e+004 hr
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