9,10-Secocholesta-5,7,10-triene-1,3-diyl diacetate
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C[C@H](C3=C)OC(=O)C)OC(=O)C)C
InChI=1S/C31H48O4/c1-20(2)10-8-11-21(3)28-15-16-29-25(12-9-17-31(28,29)7)13-14-26-18-27(34-23(5)32)19-30(22(26)4)35-24(6)33/h13-14,20-21,27-30H,4,8-12,15-19H2,1-3,5-7H3
JRQYVHHHASBIEU-UHFFFAOYSA-N
CSID:21237081, http://www.chemspider.com/Chemical-Structure.21237081.html (accessed 04:47, Apr 18, 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) = 10.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.32 (Adapted Stein & Brown method) Melting Pt (deg C): 170.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-009 (Modified Grain method) Subcooled liquid VP: 7.23E-008 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): 6.39e-007 log Kow used: 10.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5181e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.246E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.71 (KowWin est) Log Kaw used: -2.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6812 Biowin2 (Non-Linear Model) : 0.9283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1963 (months ) Biowin4 (Primary Survey Model) : 3.4529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2872 Biowin6 (MITI Non-Linear Model): 0.0237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8620 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): 9.64E-006 Pa (7.23E-008 mm Hg) Log Koa (Koawin est ): 13.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.311 Octanol/air (Koa) model: 8.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.0521 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.013 Min Ozone Reaction: OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.381 Min Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.06E+006 Log Koc: 6.782 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.335E-002 L/mol-sec Kb Half-Life at pH 8: 85.933 days Kb Half-Life at pH 7: 2.353 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.71 (estimated) Volatilization from Water: Henry LC: 3.56E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 38.46 hours (1.602 days) Half-Life from Model Lake : 604.1 hours (25.17 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 0.0011 0.108 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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