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3-Oxoandrost-4-en-17-yl cyclohexanecarboxylate
CC12CCC3C(C1CCC2OC(=O)C4CCCCC4)CCC5=CC(=O)CCC35C
InChI=1S/C26H38O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h16-17,20-23H,3-15H2,1-2H3
YKNXICSCSYLTHK-UHFFFAOYSA-N
CSID:77287, http://www.chemspider.com/Chemical-Structure.77287.html (accessed 14:16, Jun 14, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.88 (Adapted Stein & Brown method) Melting Pt (deg C): 192.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-009 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 0.008055 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04295 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 : 4.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.696E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -4.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3709 Biowin2 (Non-Linear Model) : 0.0779 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0118 (months ) Biowin4 (Primary Survey Model) : 3.1725 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4487 Biowin6 (MITI Non-Linear Model): 0.0825 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6480 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): 3.13E-005 Pa (2.35E-007 mm Hg) Log Koa (Koawin est ): 11.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0957 Octanol/air (Koa) model: 0.0498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.776 Mackay model : 0.885 Octanol/air (Koa) model: 0.799 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.5944 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.150 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): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.923E+005 Log Koc: 5.466 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.043E-003 L/mol-sec Kb Half-Life at pH 8: 2.429 years Kb Half-Life at pH 7: 24.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.339 (BCF = 2.183e+004) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 4.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2798 hours (116.6 days) Half-Life from Model Lake : 3.07E+004 hours (1279 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 0.0205 2.1 1000 Water 1.88 1.44e+003 1000 Soil 33.2 2.88e+003 1000 Sediment 64.9 1.3e+004 0 Persistence Time: 4.44e+003 hr
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