27-Hydroxyoctacosanoic acid
CC(CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)O
InChI=1S/C28H56O3/c1-27(29)25-23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-26-28(30)31/h27,29H,2-26H2,1H3,(H,30,31)
GVOCNLPJMKEXLA-UHFFFAOYSA-N
CSID:114688, http://www.chemspider.com/Chemical-Structure.114688.html (accessed 20:42, Mar 23, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 11.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.79 (Adapted Stein & Brown method) Melting Pt (deg C): 224.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-013 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 2.963e-006 log Kow used: 11.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5128e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-008 atm-m3/mole Group Method: 4.45E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.995E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.32 (KowWin est) Log Kaw used: -5.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7691 Biowin2 (Non-Linear Model) : 0.1840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7497 (weeks-months) Biowin4 (Primary Survey Model) : 3.7269 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9283 Biowin6 (MITI Non-Linear Model): 0.9307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5599 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): 2.83E-009 Pa (2.12E-011 mm Hg) Log Koa (Koawin est ): 17.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+003 Octanol/air (Koa) model: 3.95E+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 = 43.9537 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.920 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 : 2.486E+005 Log Koc: 5.396 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 = 0.500 (BCF = 3.162) log Kow used: 11.32 (estimated) Volatilization from Water: Henry LC: 4.45E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.762E+004 hours (1151 days) Half-Life from Model Lake : 3.015E+005 hours (1.256E+004 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0639 5.84 1000 Water 1.83 900 1000 Soil 30.8 1.8e+003 1000 Sediment 67.3 8.1e+003 0 Persistence Time: 3.29e+003 hr
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