Diethyl [2-(2-allyl-4-methylphenoxy)ethyl]malonate
CCOC(=O)C(CCOc1ccc(cc1CC=C)C)C(=O)OCC
InChI=1S/C19H26O5/c1-5-8-15-13-14(4)9-10-17(15)24-12-11-16(18(20)22-6-2)19(21)23-7-3/h5,9-10,13,16H,1,6-8,11-12H2,2-4H3
GUXOIFJVMZMOPP-UHFFFAOYSA-N
CSID:1719720, http://www.chemspider.com/Chemical-Structure.1719720.html (accessed 20:27, Dec 7, 2023)
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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.11 (Adapted Stein & Brown method) Melting Pt (deg C): 53.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-005 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 0.424 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.702E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -6.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1779 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5328 (weeks-months) Biowin4 (Primary Survey Model) : 3.7632 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7768 Biowin6 (MITI Non-Linear Model): 0.7977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1363 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): 0.00396 Pa (2.97E-005 mm Hg) Log Koa (Koawin est ): 11.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000758 Octanol/air (Koa) model: 0.0655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0266 Mackay model : 0.0571 Octanol/air (Koa) model: 0.84 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.0672 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.733 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0419 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3104 Log Koc: 3.492 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 = 3.140 (BCF = 1379) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 8.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.194E+005 hours (4974 days) Half-Life from Model Lake : 1.302E+006 hours (5.426E+004 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.0354 3.01 1000 Water 9.5 900 1000 Soil 69.2 1.8e+003 1000 Sediment 21.3 8.1e+003 0 Persistence Time: 1.84e+003 hr
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