9-[3-(1,2-Dihydroxyheptyl)-2-oxiranyl]-9-hydroxynonanoic acid
CCCCCC(C(C1C(O1)C(CCCCCCCC(=O)O)O)O)O
InChI=1S/C18H34O6/c1-2-3-7-10-13(19)16(23)18-17(24-18)14(20)11-8-5-4-6-9-12-15(21)22/h13-14,16-20,23H,2-12H2,1H3,(H,21,22)
YLYPKKPAWGKMSA-UHFFFAOYSA-N
CSID:169371, http://www.chemspider.com/Chemical-Structure.169371.html (accessed 12:05, Apr 19, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.52 (Adapted Stein & Brown method) Melting Pt (deg C): 209.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-013 (Modified Grain method) Subcooled liquid VP: 3.16E-011 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): 7.257 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15028 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 : 3.06E-015 atm-m3/mole Group Method: 1.73E-022 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.180E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -12.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8926 Biowin2 (Non-Linear Model) : 0.6224 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5677 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3811 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7643 Biowin6 (MITI Non-Linear Model): 0.6790 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6338 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): 4.21E-009 Pa (3.16E-011 mm Hg) Log Koa (Koawin est ): 16.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 712 Octanol/air (Koa) model: 1.63E+004 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 = 47.3691 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.710 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.682E-004 L/mol-sec Ka Half-Life at pH 7: 469.129 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 3.06E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.561E+011 hours (1.484E+010 days) Half-Life from Model Lake : 3.885E+012 hours (1.619E+011 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.00343 5.42 1000 Water 18 208 1000 Soil 80.7 416 1000 Sediment 1.24 1.87e+003 0 Persistence Time: 469 hr
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