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20,21-Dihydroxy-18,20-epoxypregn-4-en-3-one
CC12CCC(=O)C=C1CCC3C2CCC45C3CCC4C(OC5)(CO)O
InChI=1S/C21H30O4/c1-19-8-6-14(23)10-13(19)2-3-15-16(19)7-9-20-12-25-21(24,11-22)18(20)5-4-17(15)20/h10,15-18,22,24H,2-9,11-12H2,1H3
GPYDBMQOMJCWRO-UHFFFAOYSA-N
CSID:3383449, http://www.chemspider.com/Chemical-Structure.3383449.html (accessed 11:50, Apr 26, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.85 (Adapted Stein & Brown method) Melting Pt (deg C): 194.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-011 (Modified Grain method) Subcooled liquid VP: 9.57E-010 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): 36.04 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1142.6 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 : 1.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.986E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -11.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1510 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9260 (months ) Biowin4 (Primary Survey Model) : 2.9850 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4479 Biowin6 (MITI Non-Linear Model): 0.0787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7324 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): 1.28E-007 Pa (9.57E-010 mm Hg) Log Koa (Koawin est ): 13.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.5 Octanol/air (Koa) model: 23.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.8607 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.02 Log Koc: 1.415 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 = 1.335 (BCF = 21.61) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 1.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.818E+009 hours (4.091E+008 days) Half-Life from Model Lake : 1.071E+011 hours (4.463E+009 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.000725 1.95 1000 Water 13.2 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 2.46e+003 hr
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