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- 5 of 5 defined stereocentres
(1beta)-8-Oxoaristol-9-en-1-yl 3-methylbutanoate
C[C@@H]1CC[C@H](C2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)C)OC(=O)CC(C)C
InChI=1S/C20H30O3/c1-11(2)9-16(22)23-15-8-7-12(3)20(6)13(15)10-14(21)17-18(20)19(17,4)5/h10-12,15,17-18H,7-9H2,1-6H3/t12-,15-,17-,18+,20+/m1/s1
PTYVAENMFGJFCK-JZPXUEKVSA-N
CSID:552344, http://www.chemspider.com/Chemical-Structure.552344.html (accessed 06:04, Apr 27, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.57 (Adapted Stein & Brown method) Melting Pt (deg C): 136.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-006 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 0.1801 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.794E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -4.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4091 Biowin2 (Non-Linear Model) : 0.2086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1889 (months ) Biowin4 (Primary Survey Model) : 3.2881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4581 Biowin6 (MITI Non-Linear Model): 0.1034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8255 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): 0.00509 Pa (3.82E-005 mm Hg) Log Koa (Koawin est ): 10.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000589 Octanol/air (Koa) model: 0.00519 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0208 Mackay model : 0.045 Octanol/air (Koa) model: 0.293 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.8080 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.398 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): 0.0329 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5023 Log Koc: 3.701 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.280E-003 L/mol-sec Kb Half-Life at pH 8: 5.132 years Kb Half-Life at pH 7: 51.321 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.560 (BCF = 3634) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 3.92E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2667 hours (111.1 days) Half-Life from Model Lake : 2.925E+004 hours (1219 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.038 2.51 1000 Water 5.22 1.44e+003 1000 Soil 47.4 2.88e+003 1000 Sediment 47.3 1.3e+004 0 Persistence Time: 2.98e+003 hr
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