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- Double-bond stereo
2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3-[(1Z)-1-hexadecen-1-yloxy]-1-propanol
O(\C=C/CCCCCCCCCCCCCC)CC(O[Si](C(C)(C)C)(C)C)CO
InChI=1S/C25H52O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23-24(22-26)28-29(5,6)25(2,3)4/h20-21,24,26H,7-19,22-23H2,1-6H3/b21-20-
YMWWOLGCNHPWEP-MRCUWXFGSA-N
CSID:9571160, http://www.chemspider.com/Chemical-Structure.9571160.html (accessed 23:50, Apr 24, 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) = 9.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.72 (Adapted Stein & Brown method) Melting Pt (deg C): 161.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-010 (Modified Grain method) Subcooled liquid VP: 8.76E-009 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): 0.0001265 log Kow used: 9.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016364 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.534E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.03 (KowWin est) Log Kaw used: -3.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2793 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4891 (weeks-months) Biowin4 (Primary Survey Model) : 3.4645 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3722 Biowin6 (MITI Non-Linear Model): 0.1150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3408 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): 1.17E-006 Pa (8.76E-009 mm Hg) Log Koa (Koawin est ): 12.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57 Octanol/air (Koa) model: 0.546 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.2018 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 131.0818 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.059 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.979 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.843750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec [Trans-] Half-Life = 9.672 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.836 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.402E+005 Log Koc: 5.147 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 = 0.524 (BCF = 3.341) log Kow used: 9.03 (estimated) Volatilization from Water: Henry LC: 1.18E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 104.9 hours (4.369 days) Half-Life from Model Lake : 1318 hours (54.9 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.024 1.74 1000 Water 1.88 900 1000 Soil 29 1.8e+003 1000 Sediment 69.1 8.1e+003 0 Persistence Time: 3.16e+003 hr
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