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17-Hydroxy-7-methylestr-4-en-3-one
CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)O
InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3
YSGQGNQWBLYHPE-UHFFFAOYSA-N
Date of deprecation: 16:13, Nov 28, 2016 Reason for deprecation: Deprecate record: no defined stereochemistry
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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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.78 (Adapted Stein & Brown method) Melting Pt (deg C): 146.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-008 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 80.35 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.360E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -6.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5919 Biowin2 (Non-Linear Model) : 0.1048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4871 (weeks-months) Biowin4 (Primary Survey Model) : 3.3854 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4203 Biowin6 (MITI Non-Linear Model): 0.0680 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5933 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): 4.01E-005 Pa (3.01E-007 mm Hg) Log Koa (Koawin est ): 10.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0748 Octanol/air (Koa) model: 0.00289 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.73 Mackay model : 0.857 Octanol/air (Koa) model: 0.188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.7853 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.148 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): 0.793 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1498 Log Koc: 3.176 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.790 (BCF = 61.61) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 3.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.817E+005 hours (1.174E+004 days) Half-Life from Model Lake : 3.073E+006 hours (1.28E+005 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.0389 1.42 1000 Water 16.1 900 1000 Soil 83.2 1.8e+003 1000 Sediment 0.621 8.1e+003 0 Persistence Time: 1.25e+003 hr
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