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8,14:12,16-Diepoxyabieta-11,13(15)-dien-16-one
CC1=C2C3C4(O3)CCC5C(CCCC5(C4C=C2OC1=O)C)(C)C
InChI=1S/C20H26O3/c1-11-15-12(22-17(11)21)10-14-19(4)8-5-7-18(2,3)13(19)6-9-20(14)16(15)23-20/h10,13-14,16H,5-9H2,1-4H3
OYXDHOVYZKWSRM-UHFFFAOYSA-N
CSID:3515470, http://www.chemspider.com/Chemical-Structure.3515470.html (accessed 17:29, May 16, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.45 (Adapted Stein & Brown method) Melting Pt (deg C): 161.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-007 (Modified Grain method) Subcooled liquid VP: 4.89E-006 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): 28.94 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.802E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -3.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1271 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9995 (months ) Biowin4 (Primary Survey Model) : 3.1530 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4686 Biowin6 (MITI Non-Linear Model): 0.1076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1255 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): 0.000652 Pa (4.89E-006 mm Hg) Log Koa (Koawin est ): 6.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0046 Octanol/air (Koa) model: 1.53E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.143 Mackay model : 0.269 Octanol/air (Koa) model: 0.000123 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.8511 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.045 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6168 Log Koc: 3.790 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 = 1.593 (BCF = 39.16) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 3.74E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 279.4 hours (11.64 days) Half-Life from Model Lake : 3197 hours (133.2 days) Removal In Wastewater Treatment: Total removal: 5.72 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.39 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00401 0.117 1000 Water 16.4 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.391 1.3e+004 0 Persistence Time: 1.47e+003 hr
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