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Trimethylsilyl 4-methoxy-2-{2-oxo-2-[(trimethylsilyl)oxy]ethoxy}benzoate
COc1ccc(c(c1)OCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C
InChI=1S/C16H26O6Si2/c1-19-12-8-9-13(16(18)22-24(5,6)7)14(10-12)20-11-15(17)21-23(2,3)4/h8-10H,11H2,1-7H3
MIYCRVXLUKWIKY-UHFFFAOYSA-N
CSID:481430, http://www.chemspider.com/Chemical-Structure.481430.html (accessed 01:19, Jul 6, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.68 (Adapted Stein & Brown method) Melting Pt (deg C): 57.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.31E-005 (Modified Grain method) Subcooled liquid VP: 8.67E-005 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): 0.2133 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.39 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 : 7.22E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.852E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -4.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8350 Biowin2 (Non-Linear Model) : 0.9041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2641 (weeks-months) Biowin4 (Primary Survey Model) : 3.4674 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0772 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3748 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): 0.0116 Pa (8.67E-005 mm Hg) Log Koa (Koawin est ): 9.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00026 Octanol/air (Koa) model: 0.001 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00929 Mackay model : 0.0203 Octanol/air (Koa) model: 0.0741 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4934 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 547.2 Log Koc: 2.738 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 = 3.211 (BCF = 1627) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 7.22E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1563 hours (65.12 days) Half-Life from Model Lake : 1.721E+004 hours (717.2 days) Removal In Wastewater Treatment: Total removal: 80.09 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0403 1.26 1000 Water 11 900 1000 Soil 59.1 1.8e+003 1000 Sediment 29.9 8.1e+003 0 Persistence Time: 1.47e+003 hr
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