- 4 of 4 defined stereocentres
(3aR,5aS,9aS,9bR)-3a,6,6,9a-Tetramethyldecahydronaphtho[2,1-b]furan-2(1H)-one
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C
InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
IMKJGXCIJJXALX-SHUKQUCYSA-N
CSID:809894, http://www.chemspider.com/Chemical-Structure.809894.html (accessed 11:54, Apr 18, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.90 (Adapted Stein & Brown method) Melting Pt (deg C): 107.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-005 (Modified Grain method) Subcooled liquid VP: 0.000205 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): 11.99 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-004 atm-m3/mole Group Method: 3.38E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.848E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -1.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2507 Biowin2 (Non-Linear Model) : 0.1629 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1497 (months ) Biowin4 (Primary Survey Model) : 3.2551 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6587 Biowin6 (MITI Non-Linear Model): 0.5445 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9542 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): 0.0273 Pa (0.000205 mm Hg) Log Koa (Koawin est ): 5.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00011 Octanol/air (Koa) model: 7.28E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00395 Mackay model : 0.0087 Octanol/air (Koa) model: 5.82E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.8828 E-12 cm3/molecule-sec Half-Life = 0.770 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.245 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5209 Log Koc: 3.717 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 = 2.269 (BCF = 185.8) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 29.02 hours (1.209 days) Half-Life from Model Lake : 449.3 hours (18.72 days) Removal In Wastewater Treatment: Total removal: 25.30 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.66 percent Total to Air: 1.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.513 18.5 1000 Water 11.9 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 2.53 1.3e+004 0 Persistence Time: 1.6e+003 hr
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