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6-Methyl-20-oxopregn-4-en-17-yl acetate
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CCCC4)C
InChI=1S/C24H36O3/c1-15-14-18-20(22(4)11-7-6-8-19(15)22)9-12-23(5)21(18)10-13-24(23,16(2)25)27-17(3)26/h8,15,18,20-21H,6-7,9-14H2,1-5H3
KDLNOQQQEBKBQM-UHFFFAOYSA-N
CSID:17419, http://www.chemspider.com/Chemical-Structure.17419.html (accessed 07:33, Apr 25, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.95 (Adapted Stein & Brown method) Melting Pt (deg C): 164.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) Subcooled liquid VP: 3.59E-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): 0.04578 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.14E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.424E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -3.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1994 Biowin2 (Non-Linear Model) : 0.0214 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8572 (months ) Biowin4 (Primary Survey Model) : 3.0567 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4840 Biowin6 (MITI Non-Linear Model): 0.0951 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6603 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): 0.000479 Pa (3.59E-006 mm Hg) Log Koa (Koawin est ): 9.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00627 Octanol/air (Koa) model: 0.000596 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.185 Mackay model : 0.334 Octanol/air (Koa) model: 0.0455 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.4487 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.152 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): 0.259 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.248E+004 Log Koc: 4.796 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 = 3.803 (BCF = 6355) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 7.14E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 160.2 hours (6.677 days) Half-Life from Model Lake : 1910 hours (79.58 days) Removal In Wastewater Treatment: Total removal: 91.40 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.62 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0193 1.42 1000 Water 3.56 1.44e+003 1000 Soil 40.2 2.88e+003 1000 Sediment 56.3 1.3e+004 0 Persistence Time: 3.49e+003 hr
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