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4-Butoxy-2-(isobutyryloxy)-N,N,N-trimethyl-4-oxo-1-butanaminium
O=C(OCCCC)CC(OC(=O)C(C)C)C[N+](C)(C)C
InChI=1S/C15H30NO4/c1-7-8-9-19-14(17)10-13(11-16(4,5)6)20-15(18)12(2)3/h12-13H,7-11H2,1-6H3/q+1
MNGZHMNYKZBVSK-UHFFFAOYSA-N
CSID:8059373, http://www.chemspider.com/Chemical-Structure.8059373.html (accessed 13:18, May 6, 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) = -1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.73 (Adapted Stein & Brown method) Melting Pt (deg C): 175.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.23E-009 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 1.271e+005 log Kow used: -1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.457E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.11 (KowWin est) Log Kaw used: -14.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0670 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1406 (weeks ) Biowin4 (Primary Survey Model) : 4.1586 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6805 Biowin6 (MITI Non-Linear Model): 0.8040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2548 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): 3.97E-005 Pa (2.98E-007 mm Hg) Log Koa (Koawin est ): 13.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0755 Octanol/air (Koa) model: 2.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.732 Mackay model : 0.858 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.0338 E-12 cm3/molecule-sec Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.127 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 237.5 Log Koc: 2.376 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.906E-002 L/mol-sec Kb Half-Life at pH 8: 80.980 days Kb Half-Life at pH 7: 2.217 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.11 (estimated) Volatilization from Water: Henry LC: 1.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.781E+012 hours (2.409E+011 days) Half-Life from Model Lake : 6.306E+013 hours (2.628E+012 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 1.85e-008 10.3 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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