3-Hydroxy-10,13-dimethyl-1,2,3,3',4,4',7,8,9,10,11,12,13,14,15,16-hexadecahydro-5'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-5'-one
CC12CCC(CC1=CCC3C2CCC4(C3CCC45CCC(=O)O5)C)O
InChI=1S/C22H32O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3,15-18,23H,4-13H2,1-2H3
XBSQQVJXPODPRW-UHFFFAOYSA-N
CSID:77253, http://www.chemspider.com/Chemical-Structure.77253.html (accessed 01:30, Apr 20, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.92 (Adapted Stein & Brown method) Melting Pt (deg C): 186.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-011 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 3.328 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.711E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -6.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3647 Biowin2 (Non-Linear Model) : 0.1352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1017 (months ) Biowin4 (Primary Survey Model) : 3.2488 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6490 Biowin6 (MITI Non-Linear Model): 0.2979 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1370 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): 4.69E-007 Pa (3.52E-009 mm Hg) Log Koa (Koawin est ): 10.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39 Octanol/air (Koa) model: 0.00733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.37 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.0686 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.087 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.293E+004 Log Koc: 4.112 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 = 2.738 (BCF = 547.1) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 2.42E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.491E+004 hours (1871 days) Half-Life from Model Lake : 4.9E+005 hours (2.042E+004 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.0328 1.37 1000 Water 11.6 1.44e+003 1000 Soil 77.6 2.88e+003 1000 Sediment 10.7 1.3e+004 0 Persistence Time: 1.87e+003 hr
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