13-Hydroxytridecanoic acid
C(CCCCCCO)CCCCCC(=O)O
InChI=1S/C13H26O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h14H,1-12H2,(H,15,16)
DWXOPJCPYKBNEC-UHFFFAOYSA-N
CSID:122656, http://www.chemspider.com/Chemical-Structure.122656.html (accessed 22:36, Mar 28, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.48 (Adapted Stein & Brown method) Melting Pt (deg C): 121.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method) Subcooled liquid VP: 1.64E-006 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): 89.1 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.002 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 : 4.52E-010 atm-m3/mole Group Method: 1.51E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.089E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -7.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8693 Biowin2 (Non-Linear Model) : 0.8174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2147 (weeks ) Biowin4 (Primary Survey Model) : 4.0304 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9621 Biowin6 (MITI Non-Linear Model): 0.9596 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4675 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): 0.000219 Pa (1.64E-006 mm Hg) Log Koa (Koawin est ): 11.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0137 Octanol/air (Koa) model: 0.139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.331 Mackay model : 0.523 Octanol/air (Koa) model: 0.917 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.6730 E-12 cm3/molecule-sec Half-Life = 0.544 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.524 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.51 Log Koc: 1.484 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: 4.02 (estimated) Volatilization from Water: Henry LC: 1.51E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.885E+006 hours (2.452E+005 days) Half-Life from Model Lake : 6.42E+007 hours (2.675E+006 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.004 13 1000 Water 15.7 360 1000 Soil 82.3 720 1000 Sediment 2.08 3.24e+003 0 Persistence Time: 796 hr
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