- 2 of 2 defined stereocentres
14-Hydroxyabieta-6,8,13-triene-11,12-dione
CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C=C2)(C)C)C)O
InChI=1S/C20H26O3/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/h7-8,11,13,21H,6,9-10H2,1-5H3/t13-,20-/m0/s1
DLSQHYBGHVPMAE-RBZFPXEDSA-N
CSID:2032939, http://www.chemspider.com/Chemical-Structure.2032939.html (accessed 06:40, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.45 (Adapted Stein & Brown method) Melting Pt (deg C): 186.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-010 (Modified Grain method) Subcooled liquid VP: 8.92E-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): 0.5571 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.352E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -8.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3887 Biowin2 (Non-Linear Model) : 0.0222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2401 (months ) Biowin4 (Primary Survey Model) : 3.2167 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1085 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7310 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): 1.19E-006 Pa (8.92E-009 mm Hg) Log Koa (Koawin est ): 13.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52 Octanol/air (Koa) model: 6.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5631 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 = 6.402500 E-17 cm3/molecule-sec Half-Life = 0.179 Days (at 7E11 mol/cm3) Half-Life = 4.296 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 147.3 Log Koc: 2.168 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 = 3.140 (BCF = 1379) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 9.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.077E+007 hours (4.487E+005 days) Half-Life from Model Lake : 1.175E+008 hours (4.895E+006 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.0184 1.53 1000 Water 7.78 1.44e+003 1000 Soil 69 2.88e+003 1000 Sediment 23.2 1.3e+004 0 Persistence Time: 2.61e+003 hr
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