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2-(2-Naphthyl)-2-oxoethyl 3-(3-ethoxy-4-isobutoxyphenyl)acrylate
CCOc1cc(ccc1OCC(C)C)C=CC(=O)OCC(=O)c2ccc3ccccc3c2
InChI=1S/C27H28O5/c1-4-30-26-15-20(9-13-25(26)31-17-19(2)3)10-14-27(29)32-18-24(28)23-12-11-21-7-5-6-8-22(21)16-23/h5-16,19H,4,17-18H2,1-3H3
KMKKYTZDDDXDEU-UHFFFAOYSA-N
CSID:4376406, http://www.chemspider.com/Chemical-Structure.4376406.html (accessed 21:52, May 8, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.71 (Adapted Stein & Brown method) Melting Pt (deg C): 230.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-011 (Modified Grain method) Subcooled liquid VP: 2.84E-009 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): 0.01722 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-012 atm-m3/mole Group Method: 1.04E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.751E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -9.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9865 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2448 (months ) Biowin4 (Primary Survey Model) : 3.5847 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4707 Biowin6 (MITI Non-Linear Model): 0.1780 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4559 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): 3.79E-007 Pa (2.84E-009 mm Hg) Log Koa (Koawin est ): 15.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92 Octanol/air (Koa) model: 1.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.3449 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 81.0049 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.638 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.584 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.98E+004 Log Koc: 4.999 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.873E-001 L/mol-sec Kb Half-Life at pH 8: 42.833 days Kb Half-Life at pH 7: 1.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.011 (BCF = 1025) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 4.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.941E+008 hours (1.225E+007 days) Half-Life from Model Lake : 3.209E+009 hours (1.337E+008 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.00457 2.91 1000 Water 2.72 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 47.1 1.3e+004 0 Persistence Time: 4.83e+003 hr
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