9,15-Diisopropyl-2,2,6,12-tetramethyl-4,7,10,13-tetraoxo-3,8,14-trioxa-5,11-diazahexadecan-16-oic acid
CC(C)C(C(=O)NC(C)C(=O)OC(C(C)C)C(=O)O)OC(=O)C(C)NC(=O)OC(C)(C)C
InChI=1S/C21H36N2O9/c1-10(2)14(30-19(28)13(6)23-20(29)32-21(7,8)9)16(24)22-12(5)18(27)31-15(11(3)4)17(25)26/h10-15H,1-9H3,(H,22,24)(H,23,29)(H,25,26)
IPICFSFUAKDZEI-UHFFFAOYSA-N
CSID:338019, http://www.chemspider.com/Chemical-Structure.338019.html (accessed 01:18, Mar 29, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.97 (Adapted Stein & Brown method) Melting Pt (deg C): 232.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-011 (Modified Grain method) Subcooled liquid VP: 2.21E-009 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): 2.809 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.761E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -13.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0551 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5134 (weeks-months) Biowin4 (Primary Survey Model) : 4.2724 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0611 Biowin6 (MITI Non-Linear Model): 0.0304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2468 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): 2.95E-007 Pa (2.21E-009 mm Hg) Log Koa (Koawin est ): 16.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.2 Octanol/air (Koa) model: 8.87E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.8808 E-12 cm3/molecule-sec Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 71.84 Log Koc: 1.856 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.035E-003 L/mol-sec Kb Half-Life at pH 8: 10.795 years Kb Half-Life at pH 7: 107.947 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 8.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.441E+012 hours (6.004E+010 days) Half-Life from Model Lake : 1.572E+013 hours (6.549E+011 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 4.12e-006 7.81 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.364 8.1e+003 0 Persistence Time: 1.8e+003 hr
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