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Diethyl [4-(3-methoxyphenoxy)butyl]malonate
CCOC(=O)C(CCCCOc1cccc(c1)OC)C(=O)OCC
InChI=1S/C18H26O6/c1-4-22-17(19)16(18(20)23-5-2)11-6-7-12-24-15-10-8-9-14(13-15)21-3/h8-10,13,16H,4-7,11-12H2,1-3H3
JXAVHOFDIAHNDX-UHFFFAOYSA-N
CSID:3080084, http://www.chemspider.com/Chemical-Structure.3080084.html (accessed 07:27, Apr 23, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.43 (Adapted Stein & Brown method) Melting Pt (deg C): 53.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-005 (Modified Grain method) Subcooled liquid VP: 2.76E-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): 2.253 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.984E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -7.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1986 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6155 (weeks-months) Biowin4 (Primary Survey Model) : 3.9717 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0632 Biowin6 (MITI Non-Linear Model): 0.9648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9055 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): 0.00368 Pa (2.76E-005 mm Hg) Log Koa (Koawin est ): 11.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000815 Octanol/air (Koa) model: 0.132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0286 Mackay model : 0.0612 Octanol/air (Koa) model: 0.914 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.2370 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0449 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 787.6 Log Koc: 2.896 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.949E-003 L/mol-sec Kb Half-Life at pH 8: 7.448 years Kb Half-Life at pH 7: 74.484 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.464 (BCF = 291.1) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 5.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.841E+006 hours (7.671E+004 days) Half-Life from Model Lake : 2.008E+007 hours (8.369E+005 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.00398 1.18 1000 Water 11.3 900 1000 Soil 85.3 1.8e+003 1000 Sediment 3.44 8.1e+003 0 Persistence Time: 1.8e+003 hr
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