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3-Ethoxycholestane
CCOC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C
InChI=1S/C29H52O/c1-7-30-23-15-17-28(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28/h20-27H,7-19H2,1-6H3
WDVKALNTNPKVON-UHFFFAOYSA-N
CSID:531965, http://www.chemspider.com/Chemical-Structure.531965.html (accessed 02:27, Apr 24, 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) = 10.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.43 (Adapted Stein & Brown method) Melting Pt (deg C): 155.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-007 (Modified Grain method) Subcooled liquid VP: 5.33E-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): 6.758e-006 log Kow used: 10.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0001882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-002 atm-m3/mole Group Method: 7.73E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.988E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.01 (KowWin est) Log Kaw used: 0.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1661 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8453 (months ) Biowin4 (Primary Survey Model) : 2.9299 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0400 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6382 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): 0.000711 Pa (5.33E-006 mm Hg) Log Koa (Koawin est ): 9.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00422 Octanol/air (Koa) model: 0.000897 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.132 Mackay model : 0.252 Octanol/air (Koa) model: 0.067 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.6250 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.083 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.192 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.082E+006 Log Koc: 6.958 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 = 0.680 (BCF = 4.791) log Kow used: 10.01 (estimated) Volatilization from Water: Henry LC: 0.00773 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.238 hours Half-Life from Model Lake : 195.6 hours (8.149 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.039 4.17 1000 Water 1.39 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.72e+003 hr
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