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2-Ethyl 1,3-bis(2-methyl-2-propanyl) 2-nitro-1,2,3-propanetricarboxylate
CCOC(=O)C(CC(=O)OC(C)(C)C)(CC(=O)OC(C)(C)C)[N+](=O)[O-]
InChI=1S/C16H27NO8/c1-8-23-13(20)16(17(21)22,9-11(18)24-14(2,3)4)10-12(19)25-15(5,6)7/h8-10H2,1-7H3
OLGVLOKCSFKLRO-UHFFFAOYSA-N
CSID:9189047, http://www.chemspider.com/Chemical-Structure.9189047.html (accessed 00:21, Jul 7, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.66 (Adapted Stein & Brown method) Melting Pt (deg C): 116.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-006 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 1.576 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.584E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -9.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5462 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1848 (months ) Biowin4 (Primary Survey Model) : 3.5529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0222 Biowin6 (MITI Non-Linear Model): 0.8862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1301 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): 0.00567 Pa (4.25E-005 mm Hg) Log Koa (Koawin est ): 13.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000529 Octanol/air (Koa) model: 3.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0188 Mackay model : 0.0406 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.8764 E-12 cm3/molecule-sec Half-Life = 3.718 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 44.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1951 Log Koc: 3.290 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.761E-003 L/mol-sec Kb Half-Life at pH 8: 2.507 years Kb Half-Life at pH 7: 25.070 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.127 (BCF = 134) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 7.28E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.529E+008 hours (6.37E+006 days) Half-Life from Model Lake : 1.668E+009 hours (6.95E+007 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 3.54e-005 89.2 1000 Water 8.92 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.86e+003 hr
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