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Ethyl 3-(triisopropylsilyl)-2-propyn-1-yl carbonate
O=C(OCC)OCC#C[Si](C(C)C)(C(C)C)C(C)C
InChI=1S/C15H28O3Si/c1-8-17-15(16)18-10-9-11-19(12(2)3,13(4)5)14(6)7/h12-14H,8,10H2,1-7H3
HZPJEPQLCDSZJC-UHFFFAOYSA-N
CSID:9953329, http://www.chemspider.com/Chemical-Structure.9953329.html (accessed 18:53, May 21, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.75 (Adapted Stein & Brown method) Melting Pt (deg C): 31.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00119 (Modified Grain method) Subcooled liquid VP: 0.00136 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): 0.2475 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016289 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.800E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -1.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6121 Biowin2 (Non-Linear Model) : 0.2629 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5705 (weeks-months) Biowin4 (Primary Survey Model) : 3.4373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1845 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1665 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): 0.181 Pa (0.00136 mm Hg) Log Koa (Koawin est ): 6.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-005 Octanol/air (Koa) model: 1.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000597 Mackay model : 0.00132 Octanol/air (Koa) model: 0.000117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.5618 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.417 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.243E+004 Log Koc: 4.094 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 = 3.615 (BCF = 4120) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 0.00164 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.323 hours Half-Life from Model Lake : 166.8 hours (6.949 days) Removal In Wastewater Treatment: Total removal: 90.13 percent Total biodegradation: 0.71 percent Total sludge adsorption: 86.45 percent Total to Air: 2.96 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.272 6.83 1000 Water 5.03 900 1000 Soil 55.9 1.8e+003 1000 Sediment 38.8 8.1e+003 0 Persistence Time: 1.54e+003 hr
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