- 2 of 2 defined stereocentres
12-Hydroxyabieta-8,12-diene-11,14-dione
CC(C)C1=C(C(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,22H,6-10H2,1-5H3/t13-,20-/m0/s1
KZAPVZIQILABNM-RBZFPXEDSA-N
CSID:10356704, http://www.chemspider.com/Chemical-Structure.10356704.html (accessed 11:27, Sep 24, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.93 (Adapted Stein & Brown method) Melting Pt (deg C): 185.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-010 (Modified Grain method) Subcooled liquid VP: 9.91E-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): 0.8056 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0055536 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.065E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -5.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4014 Biowin2 (Non-Linear Model) : 0.0088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1906 (months ) Biowin4 (Primary Survey Model) : 3.1693 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3650 Biowin6 (MITI Non-Linear Model): 0.1101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6077 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): 1.32E-006 Pa (9.91E-009 mm Hg) Log Koa (Koawin est ): 10.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27 Octanol/air (Koa) model: 0.0145 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 0.537 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.0556 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.373 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.097 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 = 2.985 (BCF = 965) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 2.55E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.084E+004 hours (1702 days) Half-Life from Model Lake : 4.457E+005 hours (1.857E+004 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.0314 1.46 1000 Water 10.1 1.44e+003 1000 Soil 70.7 2.88e+003 1000 Sediment 19.3 1.3e+004 0 Persistence Time: 2.06e+003 hr
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