3-Acetoxyandrostan-17-yl benzoate
CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4OC(=O)c5ccccc5)C)C
InChI=1S/C28H38O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h4-8,20-25H,9-17H2,1-3H3
MCVIVMYFDOKJSH-UHFFFAOYSA-N
CSID:2727344, http://www.chemspider.com/Chemical-Structure.2727344.html (accessed 14:40, Mar 28, 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) = 7.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.87 (Adapted Stein & Brown method) Melting Pt (deg C): 171.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-009 (Modified Grain method) Subcooled liquid VP: 2.1E-007 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): 0.001699 log Kow used: 7.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-007 atm-m3/mole Group Method: 4.66E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.188E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.04 (KowWin est) Log Kaw used: -4.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6473 Biowin2 (Non-Linear Model) : 0.9642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1081 (months ) Biowin4 (Primary Survey Model) : 3.3709 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5245 Biowin6 (MITI Non-Linear Model): 0.0805 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8298 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): 2.8E-005 Pa (2.1E-007 mm Hg) Log Koa (Koawin est ): 11.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.107 Octanol/air (Koa) model: 0.129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 0.911 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.6964 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.699 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.399E+006 Log Koc: 6.146 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.997E-002 L/mol-sec Kb Half-Life at pH 8: 133.766 days Kb Half-Life at pH 7: 3.662 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.751 (BCF = 5.634e+004) log Kow used: 7.04 (estimated) Volatilization from Water: Henry LC: 4.66E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.631E+005 hours (1.096E+004 days) Half-Life from Model Lake : 2.871E+006 hours (1.196E+005 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.0286 7.4 1000 Water 1.4 1.44e+003 1000 Soil 37.9 2.88e+003 1000 Sediment 60.7 1.3e+004 0 Persistence Time: 5.38e+003 hr
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