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Methyl 2-[(trimethylsilyl)oxy]hexadecanoate
CCCCCCCCCCCCCCC(C(=O)OC)O[Si](C)(C)C
InChI=1S/C20H42O3Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(21)22-2)23-24(3,4)5/h19H,6-18H2,1-5H3
ISYKTPYDGSSZAA-UHFFFAOYSA-N
CSID:457360, http://www.chemspider.com/Chemical-Structure.457360.html (accessed 06:57, Jun 3, 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) = 8.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.38 (Adapted Stein & Brown method) Melting Pt (deg C): 99.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-005 (Modified Grain method) Subcooled liquid VP: 5.68E-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): 0.000563 log Kow used: 8.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034522 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 : 1.44E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.969E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.18 (KowWin est) Log Kaw used: -0.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8594 Biowin2 (Non-Linear Model) : 0.9789 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8452 (weeks ) Biowin4 (Primary Survey Model) : 3.8283 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5827 Biowin6 (MITI Non-Linear Model): 0.5496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4644 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00757 Pa (5.68E-005 mm Hg) Log Koa (Koawin est ): 8.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000396 Octanol/air (Koa) model: 6.31E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0141 Mackay model : 0.0307 Octanol/air (Koa) model: 0.00502 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.4514 E-12 cm3/molecule-sec Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.473 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0224 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.387E+005 Log Koc: 5.378 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.266E-001 L/mol-sec Kb Half-Life at pH 8: 63.341 days Kb Half-Life at pH 7: 1.734 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.688 (BCF = 48.73) log Kow used: 8.18 (estimated) Volatilization from Water: Henry LC: 0.0144 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.009 hours Half-Life from Model Lake : 180.7 hours (7.53 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.366 10.9 1000 Water 3.76 360 1000 Soil 28.1 720 1000 Sediment 67.8 3.24e+003 0 Persistence Time: 1.24e+003 hr
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