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8-[3-(8-Hydroxyoctyl)-2-oxiranyl]octanoic acid
C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)O
InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)
ITTPZDMHCNGAGQ-UHFFFAOYSA-N
CSID:7994062, http://www.chemspider.com/Chemical-Structure.7994062.html (accessed 10:13, May 13, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.85 (Adapted Stein & Brown method) Melting Pt (deg C): 170.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-010 (Modified Grain method) Subcooled liquid VP: 1.31E-008 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): 4.681 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-012 atm-m3/mole Group Method: 2.87E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.651E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -10.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4819 Biowin2 (Non-Linear Model) : 0.0421 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0201 (weeks ) Biowin4 (Primary Survey Model) : 3.8993 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8865 Biowin6 (MITI Non-Linear Model): 0.8406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3671 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): 1.75E-006 Pa (1.31E-008 mm Hg) Log Koa (Koawin est ): 14.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72 Octanol/air (Koa) model: 239 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.6283 E-12 cm3/molecule-sec Half-Life = 0.434 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.212 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.71 Log Koc: 1.797 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.271E-001 L/mol-sec Ka Half-Life at pH 7: 187.803 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 2.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.534E+008 hours (1.889E+007 days) Half-Life from Model Lake : 4.946E+009 hours (2.061E+008 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0028 10.4 1000 Water 13 360 1000 Soil 73.5 720 1000 Sediment 13.6 3.24e+003 0 Persistence Time: 893 hr
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