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Methyl 11-(dimethylamino)-10-hydroxyundecanoate
CN(C)CC(CCCCCCCCC(=O)OC)O
InChI=1S/C14H29NO3/c1-15(2)12-13(16)10-8-6-4-5-7-9-11-14(17)18-3/h13,16H,4-12H2,1-3H3
LEODUDIDDFIJHP-UHFFFAOYSA-N
CSID:3001215, http://www.chemspider.com/Chemical-Structure.3001215.html (accessed 08:42, Apr 25, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.56 (Adapted Stein & Brown method) Melting Pt (deg C): 88.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-006 (Modified Grain method) Subcooled liquid VP: 1.44E-005 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): 1691 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3012.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-011 atm-m3/mole Group Method: 1.81E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.145E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -8.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7517 Biowin2 (Non-Linear Model) : 0.9089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6713 (weeks-months) Biowin4 (Primary Survey Model) : 3.5439 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7558 Biowin6 (MITI Non-Linear Model): 0.8134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1048 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00192 Pa (1.44E-005 mm Hg) Log Koa (Koawin est ): 11.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00156 Octanol/air (Koa) model: 0.0426 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0534 Mackay model : 0.111 Octanol/air (Koa) model: 0.773 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.0913 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.282 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.96 Log Koc: 1.973 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.195 (BCF = 15.66) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 1.81E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.21E+007 hours (2.171E+006 days) Half-Life from Model Lake : 5.683E+008 hours (2.368E+007 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 0.00016 2.57 1000 Water 16.4 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.125 8.1e+003 0 Persistence Time: 1.63e+003 hr
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