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- 1 of 1 defined stereocentres
Methyl (2S)-3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-(methoxymethoxy)propanoate
O=C(OC)[C@@H](OCOC)CO[Si](C)(C(C)(C)C)C
InChI=1S/C12H26O5Si/c1-12(2,3)18(6,7)17-8-10(11(13)15-5)16-9-14-4/h10H,8-9H2,1-7H3/t10-/m0/s1
VOIATFLUBUNEDC-JTQLQIEISA-N
CSID:9088124, http://www.chemspider.com/Chemical-Structure.9088124.html (accessed 06:29, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.99 (Adapted Stein & Brown method) Melting Pt (deg C): 50.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00467 (Modified Grain method) Subcooled liquid VP: 0.00809 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): 34.42 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83000 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 : 5.82E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.970E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -4.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0895 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4946 (weeks-months) Biowin4 (Primary Survey Model) : 3.5021 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3492 Biowin6 (MITI Non-Linear Model): 0.1207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5117 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): 1.08 Pa (0.00809 mm Hg) Log Koa (Koawin est ): 7.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.78E-006 Octanol/air (Koa) model: 1.39E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0001 Mackay model : 0.000222 Octanol/air (Koa) model: 0.00111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7868 E-12 cm3/molecule-sec Half-Life = 0.637 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.646 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.22 Log Koc: 1.121 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.624E-001 L/mol-sec Kb Half-Life at pH 8: 49.395 days Kb Half-Life at pH 7: 1.352 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.714 (BCF = 51.72) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 5.82E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1680 hours (70.01 days) Half-Life from Model Lake : 1.847E+004 hours (769.6 days) Removal In Wastewater Treatment: Total removal: 6.99 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.82 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.514 15.3 1000 Water 18.3 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.56 8.1e+003 0 Persistence Time: 1.09e+003 hr
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