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Methyl 2-(3,12-diacetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate
CC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C)C(=O)OC
InChI=1S/C27H42O6/c1-15(25(30)31-6)21-9-10-22-20-8-7-18-13-19(32-16(2)28)11-12-26(18,4)23(20)14-24(27(21,22)5)33-17(3)29/h15,18-24H,7-14H2,1-6H3
NGLATYRFOKIITK-UHFFFAOYSA-N
CSID:276675, http://www.chemspider.com/Chemical-Structure.276675.html (accessed 15:11, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.55 (Adapted Stein & Brown method) Melting Pt (deg C): 167.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-008 (Modified Grain method) Subcooled liquid VP: 3.79E-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): 0.01 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17847 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-008 atm-m3/mole Group Method: 4.35E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.792E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -6.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6820 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1732 (months ) Biowin4 (Primary Survey Model) : 3.5603 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6990 Biowin6 (MITI Non-Linear Model): 0.1557 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6441 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): 5.05E-005 Pa (3.79E-007 mm Hg) Log Koa (Koawin est ): 12.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0594 Octanol/air (Koa) model: 0.502 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.682 Mackay model : 0.826 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.6737 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.500 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.804E+006 Log Koc: 6.256 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.066E-001 L/mol-sec Kb Half-Life at pH 8: 75.285 days Kb Half-Life at pH 7: 2.061 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.892 (BCF = 7802) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 4.35E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.895E+007 hours (1.206E+006 days) Half-Life from Model Lake : 3.158E+008 hours (1.316E+007 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.000426 7 1000 Water 2.5 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 46.6 1.3e+004 0 Persistence Time: 5.15e+003 hr
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