- 3 of 3 defined stereocentres
(1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenol
CC(C)c1ccc2c(c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)O)C
InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18-,19-/m1/s1
SOJWLJKPIIODOH-GUDVDZBRSA-N
CSID:13081386, http://www.chemspider.com/Chemical-Structure.13081386.html (accessed 12:33, Mar 29, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.09 (Adapted Stein & Brown method) Melting Pt (deg C): 120.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-007 (Modified Grain method) Subcooled liquid VP: 3.73E-006 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): 0.6343 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-007 atm-m3/mole Group Method: 3.46E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.385E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -4.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3593 Biowin2 (Non-Linear Model) : 0.0410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0232 (months ) Biowin4 (Primary Survey Model) : 3.0107 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0891 Biowin6 (MITI Non-Linear Model): 0.0411 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0807 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): 0.000497 Pa (3.73E-006 mm Hg) Log Koa (Koawin est ): 10.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00603 Octanol/air (Koa) model: 0.00433 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.179 Mackay model : 0.325 Octanol/air (Koa) model: 0.257 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.7951 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.396 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.182E+004 Log Koc: 4.072 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 = 3.768 (BCF = 5865) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 3.46E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.793E+004 hours (1164 days) Half-Life from Model Lake : 3.048E+005 hours (1.27E+004 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.0475 6.79 1000 Water 3.42 1.44e+003 1000 Soil 46.5 2.88e+003 1000 Sediment 50 1.3e+004 0 Persistence Time: 3.96e+003 hr
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