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16-Hydroxyhexadecanoate
C(CCCCCCCC(=O)[O-])CCCCCCCO
InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1
UGAGPNKCDRTDHP-UHFFFAOYSA-M
CSID:5414440, http://www.chemspider.com/Chemical-Structure.5414440.html (accessed 16:40, May 4, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.29 (Adapted Stein & Brown method) Melting Pt (deg C): 145.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-008 (Modified Grain method) MP (exp database): 98 deg C Subcooled liquid VP: 1.59E-007 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): 2.872 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5776 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 : 1.06E-009 atm-m3/mole Group Method: 4.25E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.869E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -7.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8493 Biowin2 (Non-Linear Model) : 0.7112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1217 (weeks ) Biowin4 (Primary Survey Model) : 3.9697 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9852 Biowin6 (MITI Non-Linear Model): 0.9624 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5455 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): 2.12E-005 Pa (1.59E-007 mm Hg) Log Koa (Koawin est ): 12.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.142 Octanol/air (Koa) model: 1.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.919 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.9121 E-12 cm3/molecule-sec Half-Life = 0.447 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.368 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 191.4 Log Koc: 2.282 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 = 0.750 (BCF = 5.623) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 4.25E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.274E+006 hours (9.474E+004 days) Half-Life from Model Lake : 2.481E+007 hours (1.034E+006 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.0149 10.7 1000 Water 9.38 360 1000 Soil 60.9 720 1000 Sediment 29.7 3.24e+003 0 Persistence Time: 1.06e+003 hr
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