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4,14-Dimethyl-9,19-cyclocholesta-3,24-dien-23-one
CC1=CCCC23C1CCC4C2(C3)CCC5(C4(CCC5C(C)CC(=O)C=C(C)C)C)C
InChI=1S/C29H44O/c1-19(2)16-22(30)17-21(4)23-11-13-27(6)25-10-9-24-20(3)8-7-12-28(24)18-29(25,28)15-14-26(23,27)5/h8,16,21,23-25H,7,9-15,17-18H2,1-6H3
PFSANOVQTAZHED-UHFFFAOYSA-N
CSID:4424753, http://www.chemspider.com/Chemical-Structure.4424753.html (accessed 18:11, May 16, 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) = 9.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.30 (Adapted Stein & Brown method) Melting Pt (deg C): 181.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-008 (Modified Grain method) Subcooled liquid VP: 2.66E-006 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): 1.078e-005 log Kow used: 9.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4348e-006 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 : 7.51E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.138E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.84 (KowWin est) Log Kaw used: -1.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1759 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4251 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6221 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1130 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6188 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): 0.000355 Pa (2.66E-006 mm Hg) Log Koa (Koawin est ): 11.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00846 Octanol/air (Koa) model: 0.0553 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.234 Mackay model : 0.404 Octanol/air (Koa) model: 0.816 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.3470 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.681 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.421E+006 Log Koc: 6.870 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 = 0.925 (BCF = 8.413) log Kow used: 9.84 (estimated) Volatilization from Water: Henry LC: 0.000751 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.639 hours Half-Life from Model Lake : 209.2 hours (8.717 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00175 0.39 1000 Water 0.751 4.32e+003 1000 Soil 39.2 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 1.06e+004 hr
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