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- Double-bond stereo
(11Z)-22-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-22-oxo-11-docosenoic acid
O=C(OCC(CO)(CO)C)CCCCCCCCC\C=C/CCCCCCCCCC(=O)O
InChI=1S/C27H50O6/c1-27(22-28,23-29)24-33-26(32)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-25(30)31/h2-3,28-29H,4-24H2,1H3,(H,30,31)/b3-2-
QEKKRINPWLEJRH-IHWYPQMZSA-N
CSID:9629059, http://www.chemspider.com/Chemical-Structure.9629059.html (accessed 00:10, Apr 29, 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) = 8.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.54 (Adapted Stein & Brown method) Melting Pt (deg C): 255.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-016 (Modified Grain method) Subcooled liquid VP: 6.76E-014 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): 0.0003486 log Kow used: 8.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0094567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-012 atm-m3/mole Group Method: 1.28E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.695E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.07 (KowWin est) Log Kaw used: -10.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9039 Biowin2 (Non-Linear Model) : 0.8263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7716 (weeks ) Biowin4 (Primary Survey Model) : 3.8886 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2771 Biowin6 (MITI Non-Linear Model): 0.9824 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4452 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.01E-012 Pa (6.76E-014 mm Hg) Log Koa (Koawin est ): 18.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.33E+005 Octanol/air (Koa) model: 6.78E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.5452 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 98.1452 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.418 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.308 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 990.3 Log Koc: 2.996 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.421E-003 L/mol-sec Kb Half-Life at pH 8: 2.331 years Kb Half-Life at pH 7: 23.313 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 8.07 (estimated) Volatilization from Water: Henry LC: 1.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.221E+009 hours (5.089E+007 days) Half-Life from Model Lake : 1.332E+010 hours (5.552E+008 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0434 1.21 1000 Water 3.75 360 1000 Soil 28.8 720 1000 Sediment 67.4 3.24e+003 0 Persistence Time: 1.25e+003 hr
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