Trimethylsilyl heptanoate
CCCCCCC(=O)O[Si](C)(C)C
InChI=1S/C10H22O2Si/c1-5-6-7-8-9-10(11)12-13(2,3)4/h5-9H2,1-4H3
AMUGRUMFZAKWNM-UHFFFAOYSA-N
CSID:461226, http://www.chemspider.com/Chemical-Structure.461226.html (accessed 13:29, Sep 27, 2023)
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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 210.25 (Adapted Stein & Brown method) Melting Pt (deg C): -5.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.215 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.986 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 144.86 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]: 1.148E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -0.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7596 Biowin2 (Non-Linear Model) : 0.8785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0503 (weeks ) Biowin4 (Primary Survey Model) : 3.8248 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3588 Biowin6 (MITI Non-Linear Model): 0.2514 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3300 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): 26.5 Pa (0.199 mm Hg) Log Koa (Koawin est ): 4.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E-007 Octanol/air (Koa) model: 1.76E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.08E-006 Mackay model : 9.05E-006 Octanol/air (Koa) model: 1.41E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3602 E-12 cm3/molecule-sec Half-Life = 1.682 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.181 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.56E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 388.7 Log Koc: 2.590 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 = 2.844 (BCF = 699) log Kow used: 4.60 (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: 89.88 percent Total biodegradation: 0.23 percent Total sludge adsorption: 42.90 percent Total to Air: 46.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.67 40.4 1000 Water 14.9 360 1000 Soil 73.3 720 1000 Sediment 7.12 3.24e+003 0 Persistence Time: 412 hr
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