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- Double-bond stereo
Trimethylsilyl (2E)-3-methyl-4-[(trimethylsilyl)oxy]-2-butenoate
C/C(=C\C(=O)O[Si](C)(C)C)/CO[Si](C)(C)C
InChI=1S/C11H24O3Si2/c1-10(9-13-15(2,3)4)8-11(12)14-16(5,6)7/h8H,9H2,1-7H3/b10-8+
WAQULAYMQYVLRX-CSKARUKUSA-N
CSID:9996015, http://www.chemspider.com/Chemical-Structure.9996015.html (accessed 11:24, May 21, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 242.11 (Adapted Stein & Brown method) Melting Pt (deg C): 5.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0414 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.14 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.37E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.519E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -1.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6235 Biowin2 (Non-Linear Model) : 0.3340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6235 (weeks-months) Biowin4 (Primary Survey Model) : 3.4719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0043 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2315 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): 5.31 Pa (0.0398 mm Hg) Log Koa (Koawin est ): 5.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.65E-007 Octanol/air (Koa) model: 1.89E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.04E-005 Mackay model : 4.52E-005 Octanol/air (Koa) model: 1.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.1460 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.455 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 3.28E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1389 Log Koc: 3.143 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 = 2.743 (BCF = 553.2) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 0.000937 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.655 hours Half-Life from Model Lake : 164.3 hours (6.846 days) Removal In Wastewater Treatment: Total removal: 63.31 percent Total biodegradation: 0.43 percent Total sludge adsorption: 49.61 percent Total to Air: 13.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.176 2.42 1000 Water 8.94 900 1000 Soil 84.6 1.8e+003 1000 Sediment 6.26 8.1e+003 0 Persistence Time: 987 hr
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