1-(Trimethylsilyl)ethanone
CC(=O)[Si](C)(C)C
InChI=1S/C5H12OSi/c1-5(6)7(2,3)4/h1-4H3
REDWSDBFBCDPNI-UHFFFAOYSA-N
CSID:553676, http://www.chemspider.com/Chemical-Structure.553676.html (accessed 12:51, Apr 19, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 94.47 (Adapted Stein & Brown method) Melting Pt (deg C): -63.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 47.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.058e+004 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 502.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.852E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -2.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6922 Biowin2 (Non-Linear Model) : 0.7955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9423 (weeks ) Biowin4 (Primary Survey Model) : 3.6800 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3680 Biowin6 (MITI Non-Linear Model): 0.3203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5178 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): 6.04E+003 Pa (45.3 mm Hg) Log Koa (Koawin est ): 3.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97E-010 Octanol/air (Koa) model: 4.8E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.79E-008 Mackay model : 3.97E-008 Octanol/air (Koa) model: 3.84E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5508 E-12 cm3/molecule-sec Half-Life = 19.419 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.88E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.741 Log Koc: 0.989 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 = 0.193 (BCF = 1.56) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 0.000181 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.588 hours Half-Life from Model Lake : 140.5 hours (5.852 days) Removal In Wastewater Treatment: Total removal: 9.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.69 percent Total to Air: 8.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 20.6 466 1000 Water 39.7 360 1000 Soil 39.6 720 1000 Sediment 0.0826 3.24e+003 0 Persistence Time: 256 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 94.47 (Adapted Stein & Brown method) Melting Pt (deg C): -63.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 47.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.058e+004 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 502.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.852E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -2.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6922 Biowin2 (Non-Linear Model) : 0.7955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9423 (weeks ) Biowin4 (Primary Survey Model) : 3.6800 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3680 Biowin6 (MITI Non-Linear Model): 0.3203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5178 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): 6.04E+003 Pa (45.3 mm Hg) Log Koa (Koawin est ): 3.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97E-010 Octanol/air (Koa) model: 4.8E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.79E-008 Mackay model : 3.97E-008 Octanol/air (Koa) model: 3.84E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5508 E-12 cm3/molecule-sec Half-Life = 19.419 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.88E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.741 Log Koc: 0.989 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 = 0.193 (BCF = 1.56) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 0.000181 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.588 hours Half-Life from Model Lake : 140.5 hours (5.852 days) Removal In Wastewater Treatment: Total removal: 9.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.69 percent Total to Air: 8.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 20.6 466 1000 Water 39.7 360 1000 Soil 39.6 720 1000 Sediment 0.0826 3.24e+003 0 Persistence Time: 256 hr
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