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3,20-Dioxopregna-4,6-dien-17-yl 2-phenylbutanoate
CCC(c1ccccc1)C(=O)OC2(CCC3C2(CCC4C3C=CC5=CC(=O)CCC45C)C)C(=O)C
InChI=1S/C31H38O4/c1-5-24(21-9-7-6-8-10-21)28(34)35-31(20(2)32)18-15-27-25-12-11-22-19-23(33)13-16-29(22,3)26(25)14-17-30(27,31)4/h6-12,19,24-27H,5,13-18H2,1-4H3
BBFUBDKKYGQLFX-UHFFFAOYSA-N
CSID:18471774, http://www.chemspider.com/Chemical-Structure.18471774.html (accessed 18:19, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.34 (Adapted Stein & Brown method) Melting Pt (deg C): 231.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-011 (Modified Grain method) Subcooled liquid VP: 2.43E-009 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): 0.006797 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080252 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 : 1.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.323E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -8.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3404 Biowin2 (Non-Linear Model) : 0.0339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5563 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8235 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3388 Biowin6 (MITI Non-Linear Model): 0.0329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2335 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): 3.24E-007 Pa (2.43E-009 mm Hg) Log Koa (Koawin est ): 14.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26 Octanol/air (Koa) model: 63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.9138 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.755E+005 Log Koc: 5.677 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.110E-003 L/mol-sec Kb Half-Life at pH 8: 3.089 years Kb Half-Life at pH 7: 30.888 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.975 (BCF = 9433) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 1.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139E+007 hours (4.745E+005 days) Half-Life from Model Lake : 1.242E+008 hours (5.177E+006 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.00475 1.03 1000 Water 1.45 4.32e+003 1000 Soil 47.9 8.64e+003 1000 Sediment 50.6 3.89e+004 0 Persistence Time: 9.38e+003 hr
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