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Ethyl 3,19-diacetoxyandrost-5-ene-17-carboxylate
CCOC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)COC(=O)C)C
InChI=1S/C26H38O6/c1-5-30-24(29)23-9-8-21-20-7-6-18-14-19(32-17(3)28)10-13-26(18,15-31-16(2)27)22(20)11-12-25(21,23)4/h6,19-23H,5,7-15H2,1-4H3
HVUYZRAQHFYMES-UHFFFAOYSA-N
CSID:3616304, http://www.chemspider.com/Chemical-Structure.3616304.html (accessed 18:51, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.20 (Adapted Stein & Brown method) Melting Pt (deg C): 171.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.83E-009 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 0.0294 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45824 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.49E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.965E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -6.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6896 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2087 (months ) Biowin4 (Primary Survey Model) : 3.5834 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8767 Biowin6 (MITI Non-Linear Model): 0.4950 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4195 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): 4.35E-005 Pa (3.26E-007 mm Hg) Log Koa (Koawin est ): 11.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.069 Octanol/air (Koa) model: 0.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.714 Mackay model : 0.847 Octanol/air (Koa) model: 0.95 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.2189 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.114 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.236E+006 Log Koc: 6.092 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.533E-001 L/mol-sec Kb Half-Life at pH 8: 52.319 days Kb Half-Life at pH 7: 1.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.562 (BCF = 3644) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 8.49E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.457E+005 hours (6072 days) Half-Life from Model Lake : 1.59E+006 hours (6.625E+004 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.0176 1.39 1000 Water 4.98 1.44e+003 1000 Soil 49.8 2.88e+003 1000 Sediment 45.2 1.3e+004 0 Persistence Time: 3.16e+003 hr
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