3-(Heptanoyloxy)-4-(trimethylammonio)butanoate
CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChI=1S/C14H27NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h12H,5-11H2,1-4H3
VDPCTFWULDLKHT-UHFFFAOYSA-N
CSID:4932315, http://www.chemspider.com/Chemical-Structure.4932315.html (accessed 21:57, Dec 9, 2023)
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) = -1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.56 (Adapted Stein & Brown method) Melting Pt (deg C): 219.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.17E-011 (Modified Grain method) Subcooled liquid VP: 1.11E-008 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): 5.773e+005 log Kow used: -1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.364 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-cationic-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.735E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.32 (KowWin est) Log Kaw used: -16.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9722 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3960 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3355 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7084 Biowin6 (MITI Non-Linear Model): 0.8061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1371 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): 1.48E-006 Pa (1.11E-008 mm Hg) Log Koa (Koawin est ): 15.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03 Octanol/air (Koa) model: 535 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.4675 E-12 cm3/molecule-sec Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.849 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.87 Log Koc: 1.715 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.710E-002 L/mol-sec Kb Half-Life at pH 8: 170.326 days Kb Half-Life at pH 7: 4.663 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.32 (estimated) Volatilization from Water: Henry LC: 5.37E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.806E+015 hours (7.525E+013 days) Half-Life from Model Lake : 1.97E+016 hours (8.209E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.21e-009 9.7 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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