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- Double-bond stereo
(9Z)-9-Octadecen-1-yl 2-(trimethylammonio)ethyl phosphate
CCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChI=1S/C23H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23-21-24(2,3)4/h12-13H,5-11,14-23H2,1-4H3/b13-12-
SLVOKEOPLJCHCQ-SEYXRHQNSA-N
CSID:8108224, http://www.chemspider.com/Chemical-Structure.8108224.html (accessed 14:56, Jun 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-010 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): 0.4796 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0004166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-cationic Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.37E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.122E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -15.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6491 Biowin2 (Non-Linear Model) : 0.2109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5370 (weeks-months) Biowin4 (Primary Survey Model) : 3.4897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2640 Biowin6 (MITI Non-Linear Model): 0.0886 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0571 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 19.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 1.49E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.2773 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 144.8773 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.935 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.886 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.762E+006 Log Koc: 6.246 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 = 1.850 (BCF = 70.79) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 6.37E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.916E+014 hours (7.984E+012 days) Half-Life from Model Lake : 2.09E+015 hours (8.71E+013 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 5.19e-008 0.993 1000 Water 10.6 900 1000 Soil 85.4 1.8e+003 1000 Sediment 4 8.1e+003 0 Persistence Time: 1.92e+003 hr
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