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2-Methylene-4-(triisopropylsilyl)-3-butyn-1-ol
C(#C[Si](C(C)C)(C(C)C)C(C)C)\C(=C)CO
InChI=1S/C14H26OSi/c1-11(2)16(12(3)4,13(5)6)9-8-14(7)10-15/h11-13,15H,7,10H2,1-6H3
KIRUYFZFMHGBFX-UHFFFAOYSA-N
CSID:9645289, http://www.chemspider.com/Chemical-Structure.9645289.html (accessed 17:31, May 16, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.69 (Adapted Stein & Brown method) Melting Pt (deg C): 69.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000165 (Modified Grain method) Subcooled liquid VP: 0.000434 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): 3.552 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.457E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -3.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7928 Biowin2 (Non-Linear Model) : 0.6771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8322 (weeks ) Biowin4 (Primary Survey Model) : 3.6332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0761 Biowin6 (MITI Non-Linear Model): 0.0452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1272 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): 0.0579 Pa (0.000434 mm Hg) Log Koa (Koawin est ): 8.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.18E-005 Octanol/air (Koa) model: 8.39E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00187 Mackay model : 0.00413 Octanol/air (Koa) model: 0.00667 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.5847 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.276 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.003 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 949.6 Log Koc: 2.978 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 = 3.264 (BCF = 1839) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 1.01E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 91.09 hours (3.795 days) Half-Life from Model Lake : 1123 hours (46.8 days) Removal In Wastewater Treatment: Total removal: 81.95 percent Total biodegradation: 0.70 percent Total sludge adsorption: 81.17 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 0.183 2.31 1000 Water 16.4 360 1000 Soil 57.6 720 1000 Sediment 25.8 3.24e+003 0 Persistence Time: 601 hr
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