Try beta.chemspider
1,1,4,4-tetraethyl 1-methylpentane-1,1,4,4-tetracarboxylate
CCOC(=O)C(C)(CCC(C)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChI=1S/C18H30O8/c1-7-23-13(19)17(5,14(20)24-8-2)11-12-18(6,15(21)25-9-3)16(22)26-10-4/h7-12H2,1-6H3
WTRRWOFPHPEQHF-UHFFFAOYSA-N
CSID:220188, http://www.chemspider.com/Chemical-Structure.220188.html (accessed 17:55, May 22, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.95 (Adapted Stein & Brown method) Melting Pt (deg C): 74.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-005 (Modified Grain method) Subcooled liquid VP: 3.17E-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): 8.261 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.501E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -8.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8981 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5083 (weeks-months) Biowin4 (Primary Survey Model) : 3.9165 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.4073 Biowin6 (MITI Non-Linear Model): 0.9933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5335 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): 0.00423 Pa (3.17E-005 mm Hg) Log Koa (Koawin est ): 12.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00071 Octanol/air (Koa) model: 0.307 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.025 Mackay model : 0.0537 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8074 E-12 cm3/molecule-sec Half-Life = 1.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.087 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0394 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.862E+004 Log Koc: 4.457 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.337E-002 L/mol-sec Kb Half-Life at pH 8: 343.259 days Kb Half-Life at pH 7: 9.398 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.758 (BCF = 57.32) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 3.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.739E+007 hours (1.558E+006 days) Half-Life from Model Lake : 4.079E+008 hours (1.7E+007 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.000235 26.2 1000 Water 12.2 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.429 8.1e+003 0 Persistence Time: 1.81e+003 hr
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