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- 4 of 4 defined stereocentres
2-[(2R,4aR,8S,8aS)-4a,8-Dimethyldecahydro-2-naphthalenyl]-2-propanol
CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@H](C)[C@@H]2C1
InChI=1S/C15H28O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h11-13,16H,5-10H2,1-4H3/t11-,12+,13-,15+/m0/s1
YJHVMPKSUPGGPZ-SFDCQRBFSA-N
Date of deprecation: 11:07, Feb 21, 2014 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.84 (Adapted Stein & Brown method) Melting Pt (deg C): 69.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000127 (Modified Grain method) Subcooled liquid VP: 0.000333 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): 7.018 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-005 atm-m3/mole Group Method: 1.28E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.343E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -2.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2729 Biowin2 (Non-Linear Model) : 0.0260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2791 (weeks-months) Biowin4 (Primary Survey Model) : 3.2171 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3372 Biowin6 (MITI Non-Linear Model): 0.1145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7524 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): 0.0444 Pa (0.000333 mm Hg) Log Koa (Koawin est ): 7.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.76E-005 Octanol/air (Koa) model: 1.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00243 Mackay model : 0.00538 Octanol/air (Koa) model: 0.00135 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.6847 E-12 cm3/molecule-sec Half-Life = 0.386 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00391 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1002 Log Koc: 3.001 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 = 3.066 (BCF = 1165) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 1.28E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 70.05 hours (2.919 days) Half-Life from Model Lake : 889.8 hours (37.07 days) Removal In Wastewater Treatment: Total removal: 73.99 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.18 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.311 9.27 1000 Water 12.2 900 1000 Soil 65.5 1.8e+003 1000 Sediment 22 8.1e+003 0 Persistence Time: 1.32e+003 hr
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