{[2-(3,3-Dimethyl-1-butyn-1-yl)-1,3-cyclobutadien-1-yl]ethynyl}(trimethyl)silane
C(#CC(C)(C)C)C=1\C=C/C=1C#C[Si](C)(C)C
InChI=1S/C15H20Si/c1-15(2,3)11-9-13-7-8-14(13)10-12-16(4,5)6/h7-8H,1-6H3
VPWJAJBGNRWDLM-UHFFFAOYSA-N
CSID:9958230, http://www.chemspider.com/Chemical-Structure.9958230.html (accessed 02:26, Apr 20, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 278.18 (Adapted Stein & Brown method) Melting Pt (deg C): 89.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00147 (Modified Grain method) Subcooled liquid VP: 0.00617 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): 0.1741 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013422 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.95E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.538E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -0.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4549 Biowin2 (Non-Linear Model) : 0.1237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4823 (weeks-months) Biowin4 (Primary Survey Model) : 3.3648 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1151 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1226 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): 0.823 Pa (0.00617 mm Hg) Log Koa (Koawin est ): 6.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E-006 Octanol/air (Koa) model: 8.53E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000132 Mackay model : 0.000292 Octanol/air (Koa) model: 6.82E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 364.3171 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.138 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.816000 E-17 cm3/molecule-sec Half-Life = 1.404 Days (at 7E11 mol/cm3) Half-Life = 33.706 Hrs Fraction sorbed to airborne particulates (phi): 0.000212 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.74E+004 Log Koc: 4.438 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 = 4.035 (BCF = 1.083e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 0.00995 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.631 hours Half-Life from Model Lake : 144.5 hours (6.022 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.70 percent Total sludge adsorption: 88.17 percent Total to Air: 4.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0194 0.69 1000 Water 3.18 900 1000 Soil 40.2 1.8e+003 1000 Sediment 56.6 8.1e+003 0 Persistence Time: 2.14e+003 hr
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