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Diethyl {3-[2-(2-methyl-2-propanyl)phenoxy]propyl}malonate
CCOC(=O)C(CCCOc1ccccc1C(C)(C)C)C(=O)OCC
InChI=1S/C20H30O5/c1-6-23-18(21)15(19(22)24-7-2)11-10-14-25-17-13-9-8-12-16(17)20(3,4)5/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3
IBLRUDFTFIDMCZ-UHFFFAOYSA-N
CSID:1665702, http://www.chemspider.com/Chemical-Structure.1665702.html (accessed 07:41, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.99 (Adapted Stein & Brown method) Melting Pt (deg C): 55.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-005 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 0.1374 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.967E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -6.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8770 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4349 (weeks-months) Biowin4 (Primary Survey Model) : 3.7237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8512 Biowin6 (MITI Non-Linear Model): 0.8386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2081 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): 0.00377 Pa (2.83E-005 mm Hg) Log Koa (Koawin est ): 11.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000795 Octanol/air (Koa) model: 0.0881 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0279 Mackay model : 0.0598 Octanol/air (Koa) model: 0.876 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.2939 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.035 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4370 Log Koc: 3.641 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.278E-003 L/mol-sec Kb Half-Life at pH 8: 6.700 years Kb Half-Life at pH 7: 66.998 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.494 (BCF = 3118) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 1.92E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.709E+004 hours (2379 days) Half-Life from Model Lake : 6.229E+005 hours (2.596E+004 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.0584 6.07 1000 Water 6.5 900 1000 Soil 55.7 1.8e+003 1000 Sediment 37.7 8.1e+003 0 Persistence Time: 2.26e+003 hr
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