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Methyl 3-methylenecholan-24-oate
CC(CCC(=O)OC)C1CCC2C1(CCC3C2CCC4C3(CCC(=C)C4)C)C
InChI=1S/C26H42O2/c1-17-12-14-25(3)19(16-17)7-8-20-22-10-9-21(18(2)6-11-24(27)28-5)26(22,4)15-13-23(20)25/h18-23H,1,6-16H2,2-5H3
XCFDIUSWVIJZTE-UHFFFAOYSA-N
CSID:433362, http://www.chemspider.com/Chemical-Structure.433362.html (accessed 04:54, Jun 1, 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) = 8.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.21 (Adapted Stein & Brown method) Melting Pt (deg C): 154.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-007 (Modified Grain method) Subcooled liquid VP: 4.43E-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): 0.0002375 log Kow used: 8.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002974 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-003 atm-m3/mole Group Method: 9.96E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.477E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.42 (KowWin est) Log Kaw used: -0.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3698 Biowin2 (Non-Linear Model) : 0.1361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0608 (months ) Biowin4 (Primary Survey Model) : 3.2120 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3429 Biowin6 (MITI Non-Linear Model): 0.0467 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1226 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): 0.000591 Pa (4.43E-006 mm Hg) Log Koa (Koawin est ): 9.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00508 Octanol/air (Koa) model: 0.000401 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.155 Mackay model : 0.289 Octanol/air (Koa) model: 0.0311 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.4464 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.538 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.409E+006 Log Koc: 6.382 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.861 (BCF = 725.7) log Kow used: 8.42 (estimated) Volatilization from Water: Henry LC: 9.96E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 13.56 hours Half-Life from Model Lake : 312.9 hours (13.04 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0261 2.71 1000 Water 1.39 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.7e+003 hr
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