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3-Acetoxy-7-methyleneandrostan-17-yl benzoate
CC(=O)OC1CCC2(C3CCC4(C(C3C(=C)CC2C1)CCC4OC(=O)c5ccccc5)C)C
InChI=1S/C29H38O4/c1-18-16-21-17-22(32-19(2)30)12-14-28(21,3)24-13-15-29(4)23(26(18)24)10-11-25(29)33-27(31)20-8-6-5-7-9-20/h5-9,21-26H,1,10-17H2,2-4H3
IQNLADADEQVSMP-UHFFFAOYSA-N
CSID:2029618, http://www.chemspider.com/Chemical-Structure.2029618.html (accessed 15:15, Jun 16, 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) = 7.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.59 (Adapted Stein & Brown method) Melting Pt (deg C): 182.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-009 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 0.000636 log Kow used: 7.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0055888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.666E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.45 (KowWin est) Log Kaw used: -4.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6416 Biowin2 (Non-Linear Model) : 0.9578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0815 (months ) Biowin4 (Primary Survey Model) : 3.3535 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4814 Biowin6 (MITI Non-Linear Model): 0.0492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8568 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): 1.69E-005 Pa (1.27E-007 mm Hg) Log Koa (Koawin est ): 12.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.177 Octanol/air (Koa) model: 0.283 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.865 Mackay model : 0.934 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.7441 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.313E+006 Log Koc: 6.364 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 = 4.188 (BCF = 1.541e+004) log Kow used: 7.45 (estimated) Volatilization from Water: Henry LC: 5.98E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2081 hours (86.69 days) Half-Life from Model Lake : 2.287E+004 hours (953.1 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.0238 2.7 1000 Water 1.43 1.44e+003 1000 Soil 31.4 2.88e+003 1000 Sediment 67.1 1.3e+004 0 Persistence Time: 4.78e+003 hr
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