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4,14-Dimethyl-3-[(trimethylsilyl)oxy]ergosta-8,24(28)-diene
CC1C2CCC3=C(C2(CCC1O[Si](C)(C)C)C)CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C
InChI=1S/C33H58OSi/c1-22(2)23(3)12-13-24(4)26-16-20-33(8)29-15-14-27-25(5)30(34-35(9,10)11)18-19-31(27,6)28(29)17-21-32(26,33)7/h22,24-27,30H,3,12-21H2,1-2,4-11H3
CRKSHDVECDFRSX-UHFFFAOYSA-N
CSID:550233, http://www.chemspider.com/Chemical-Structure.550233.html (accessed 01:13, May 17, 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) = 13.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.32 (Adapted Stein & Brown method) Melting Pt (deg C): 187.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-009 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 3.137e-009 log Kow used: 13.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4944e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.480E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 13.31 (KowWin est) Log Kaw used: 1.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0418 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4603 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6676 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3477 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1914 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): 3.05E-005 Pa (2.29E-007 mm Hg) Log Koa (Koawin est ): 11.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0983 Octanol/air (Koa) model: 0.0502 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.78 Mackay model : 0.887 Octanol/air (Koa) model: 0.801 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.9744 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.620 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.601E+009 Log Koc: 9.204 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 = 0.500 (BCF = 3.162) log Kow used: 13.31 (estimated) Volatilization from Water: Henry LC: 2.44 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.28 hours Half-Life from Model Lake : 212.2 hours (8.84 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 0.00383 0.894 1000 Water 0.745 4.32e+003 1000 Soil 39.7 8.64e+003 1000 Sediment 59.5 3.89e+004 0 Persistence Time: 1.07e+004 hr
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