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Dimethyl(2-methyl-2-propanyl)silyl butyrate
CCCC(=O)O[Si](C)(C)C(C)(C)C
InChI=1S/C10H22O2Si/c1-7-8-9(11)12-13(5,6)10(2,3)4/h7-8H2,1-6H3
LYRXFUFOQFNGPJ-UHFFFAOYSA-N
CSID:460247, http://www.chemspider.com/Chemical-Structure.460247.html (accessed 23:57, Apr 25, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.38 (Adapted Stein & Brown method) Melting Pt (deg C): -10.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.581 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.203 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 356.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.494E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -0.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4673 Biowin2 (Non-Linear Model) : 0.1696 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5398 (weeks-months) Biowin4 (Primary Survey Model) : 3.4023 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2790 Biowin6 (MITI Non-Linear Model): 0.1254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0764 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): 70.5 Pa (0.529 mm Hg) Log Koa (Koawin est ): 4.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E-008 Octanol/air (Koa) model: 1.36E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.54E-006 Mackay model : 3.4E-006 Octanol/air (Koa) model: 1.09E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4733 E-12 cm3/molecule-sec Half-Life = 4.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 51.896 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.47E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 286.2 Log Koc: 2.457 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 = 2.759 (BCF = 574) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 0.0136 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.513 hours Half-Life from Model Lake : 135.8 hours (5.658 days) Removal In Wastewater Treatment: Total removal: 89.27 percent Total biodegradation: 0.20 percent Total sludge adsorption: 38.29 percent Total to Air: 50.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.95 104 1000 Water 10.3 900 1000 Soil 77.2 1.8e+003 1000 Sediment 7.56 8.1e+003 0 Persistence Time: 762 hr
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