Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,4R,4aR,8aS)-4a-Hydroxy-4-methyldecahydro-1-naphthalenyl trifluoroacetate
FC(F)(F)C(=O)O[C@@H]1CC[C@@H](C)[C@]2(O)CCCC[C@@H]12
InChI=1S/C13H19F3O3/c1-8-5-6-10(19-11(17)13(14,15)16)9-4-2-3-7-12(8,9)18/h8-10,18H,2-7H2,1H3/t8-,9+,10-,12-/m1/s1
OAAFVWRCYYGOKJ-DTHBNOIPSA-N
CSID:9336900, http://www.chemspider.com/Chemical-Structure.9336900.html (accessed 00:15, Jul 6, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 294.23 (Adapted Stein & Brown method) Melting Pt (deg C): 74.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.61E-005 (Modified Grain method) Subcooled liquid VP: 0.000195 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): 143.2 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.702E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -5.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0839 Biowin2 (Non-Linear Model) : 0.0136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9949 (months ) Biowin4 (Primary Survey Model) : 3.2445 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4979 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0076 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): 0.026 Pa (0.000195 mm Hg) Log Koa (Koawin est ): 8.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000115 Octanol/air (Koa) model: 3.52E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00415 Mackay model : 0.00915 Octanol/air (Koa) model: 0.0028 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0153 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.888 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00665 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 280 Log Koc: 2.447 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.507E+003 L/mol-sec Kb Half-Life at pH 8: 4.608 minutes Kb Half-Life at pH 7: 46.083 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.606 (BCF = 40.34) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 1.67E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5871 hours (244.6 days) Half-Life from Model Lake : 6.419E+004 hours (2675 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.178 7.78 1000 Water 15.3 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.373 1.3e+004 0 Persistence Time: 1.65e+003 hr
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