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3,20-Dioxopregn-4-en-17-yl acetate
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C
InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3
VTHUYJIXSMGYOQ-UHFFFAOYSA-N
CSID:78055, http://www.chemspider.com/Chemical-Structure.78055.html (accessed 16:55, May 23, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.45 (Adapted Stein & Brown method) Melting Pt (deg C): 184.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-008 (Modified Grain method) Subcooled liquid VP: 8.97E-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): 3.323 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.176 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.876E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -7.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2063 Biowin2 (Non-Linear Model) : 0.0137 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8349 (months ) Biowin4 (Primary Survey Model) : 3.0345 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5890 Biowin6 (MITI Non-Linear Model): 0.2128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0121 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): 0.00012 Pa (8.97E-007 mm Hg) Log Koa (Koawin est ): 11.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0251 Octanol/air (Koa) model: 0.0258 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.475 Mackay model : 0.667 Octanol/air (Koa) model: 0.673 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.7211 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.250 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3460 Log Koc: 3.539 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.126 (BCF = 133.5) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 1.09E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+006 hours (4.32E+004 days) Half-Life from Model Lake : 1.131E+007 hours (4.712E+005 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.00968 2.26 1000 Water 9.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 1.28 1.3e+004 0 Persistence Time: 2.57e+003 hr
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