Diethyl {2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethyl}malonate
CCOC(=O)C(CCOCCOc1cc(cc(c1C)C)C)C(=O)OCC
InChI=1S/C20H30O6/c1-6-24-19(21)17(20(22)25-7-2)8-9-23-10-11-26-18-13-14(3)12-15(4)16(18)5/h12-13,17H,6-11H2,1-5H3
AAZHUSVUKHJSDC-UHFFFAOYSA-N
CSID:2159144, http://www.chemspider.com/Chemical-Structure.2159144.html (accessed 10:42, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.63 (Adapted Stein & Brown method) Melting Pt (deg C): 97.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-006 (Modified Grain method) Subcooled liquid VP: 7.59E-006 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): 0.8377 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.577E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -8.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8700 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3784 (weeks-months) Biowin4 (Primary Survey Model) : 3.6387 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8936 Biowin6 (MITI Non-Linear Model): 0.8497 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3747 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): 0.00101 Pa (7.59E-006 mm Hg) Log Koa (Koawin est ): 12.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00296 Octanol/air (Koa) model: 1.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0967 Mackay model : 0.192 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.6602 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 491.6 Log Koc: 2.692 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.493E-003 L/mol-sec Kb Half-Life at pH 8: 6.287 years Kb Half-Life at pH 7: 62.873 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.698 (BCF = 499.3) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.17E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.579E+006 hours (3.991E+005 days) Half-Life from Model Lake : 1.045E+008 hours (4.354E+006 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.00089 1.23 1000 Water 10.3 900 1000 Soil 83.4 1.8e+003 1000 Sediment 6.3 8.1e+003 0 Persistence Time: 1.94e+003 hr
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