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Diethyl {2-[2-(2-sec-butylphenoxy)ethoxy]ethyl}malonate
CCC(C)c1ccccc1OCCOCCC(C(=O)OCC)C(=O)OCC
InChI=1S/C21H32O6/c1-5-16(4)17-10-8-9-11-19(17)27-15-14-24-13-12-18(20(22)25-6-2)21(23)26-7-3/h8-11,16,18H,5-7,12-15H2,1-4H3
DKQWQSIBIHCVKC-UHFFFAOYSA-N
CSID:2197712, http://www.chemspider.com/Chemical-Structure.2197712.html (accessed 11:00, May 14, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.24 (Adapted Stein & Brown method) Melting Pt (deg C): 71.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-006 (Modified Grain method) Subcooled liquid VP: 5.86E-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): 0.3773 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.813E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -8.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7540 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4971 (weeks-months) Biowin4 (Primary Survey Model) : 3.7556 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7844 Biowin6 (MITI Non-Linear Model): 0.7985 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3353 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): 0.000781 Pa (5.86E-006 mm Hg) Log Koa (Koawin est ): 12.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00384 Octanol/air (Koa) model: 1.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.235 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.3439 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.200 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1082 Log Koc: 3.034 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 = 2.933 (BCF = 857.8) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 2.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.076E+006 hours (2.115E+005 days) Half-Life from Model Lake : 5.537E+007 hours (2.307E+006 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.00168 4.4 1000 Water 9.37 900 1000 Soil 79.1 1.8e+003 1000 Sediment 11.6 8.1e+003 0 Persistence Time: 2.06e+003 hr
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