Try beta.chemspider
10,12,15-Trihydroxyhexadecanoic acid
CC(CCC(CC(CCCCCCCCC(=O)O)O)O)O
InChI=1S/C16H32O5/c1-13(17)10-11-15(19)12-14(18)8-6-4-2-3-5-7-9-16(20)21/h13-15,17-19H,2-12H2,1H3,(H,20,21)
SVZYWAXPIAVKCO-UHFFFAOYSA-N
CSID:4446064, http://www.chemspider.com/Chemical-Structure.4446064.html (accessed 08:02, Jul 27, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.96 (Adapted Stein & Brown method) Melting Pt (deg C): 181.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-011 (Modified Grain method) Subcooled liquid VP: 4.92E-010 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): 127.8 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8001.3 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 : 1.41E-012 atm-m3/mole Group Method: 2.56E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.604E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -10.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1515 Biowin2 (Non-Linear Model) : 0.9360 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3709 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1824 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8630 Biowin6 (MITI Non-Linear Model): 0.9112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1299 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): 6.56E-008 Pa (4.92E-010 mm Hg) Log Koa (Koawin est ): 12.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.7 Octanol/air (Koa) model: 2.39 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.9963 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.853 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 : 12.73 Log Koc: 1.105 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: 2.75 (estimated) Volatilization from Water: Henry LC: 1.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.245E+008 hours (3.019E+007 days) Half-Life from Model Lake : 7.904E+009 hours (3.293E+008 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.0814 5.7 1000 Water 20 208 1000 Soil 79.7 416 1000 Sediment 0.171 1.87e+003 0 Persistence Time: 434 hr
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