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- 4 of 4 defined stereocentres
Ethyl abieta-7,13-dien-18-oate
CCOC(=O)[C@@]1(CCC[C@]2([C@H]1CC=C3[C@@H]2CCC(=C3)C(C)C)C)C
InChI=1S/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/m0/s1
AGUBCDYYAKENKG-YVNJGZBMSA-N
CSID:55128, http://www.chemspider.com/Chemical-Structure.55128.html (accessed 23:38, Apr 25, 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) = 7.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.49 (Adapted Stein & Brown method) Melting Pt (deg C): 127.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-006 (Modified Grain method) Subcooled liquid VP: 3.63E-005 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): 0.005342 log Kow used: 7.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010401 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.776E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.24 (KowWin est) Log Kaw used: -0.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3965 Biowin2 (Non-Linear Model) : 0.2589 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1847 (months ) Biowin4 (Primary Survey Model) : 3.2930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3643 Biowin6 (MITI Non-Linear Model): 0.1064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9865 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): 0.00484 Pa (3.63E-005 mm Hg) Log Koa (Koawin est ): 8.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00062 Octanol/air (Koa) model: 3.64E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0219 Mackay model : 0.0472 Octanol/air (Koa) model: 0.0029 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.7657 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.626 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.650 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0346 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.17E+005 Log Koc: 5.336 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.144E-002 L/mol-sec Kb Half-Life at pH 8: 1.919 years Kb Half-Life at pH 7: 19.191 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.484 (BCF = 3.047e+004) log Kow used: 7.24 (estimated) Volatilization from Water: Henry LC: 0.00287 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.226 hours Half-Life from Model Lake : 176.7 hours (7.364 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000297 0.0267 1000 Water 1.49 1.44e+003 1000 Soil 30.9 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.48e+003 hr
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