- Double-bond stereo
2-Methoxy-4-[(E)-2-(1-naphthyl)vinyl]phenyl (2-methoxyphenoxy)acetate
COc1ccccc1OCC(=O)Oc2ccc(cc2OC)/C=C/c3cccc4c3cccc4
InChI=1S/C28H24O5/c1-30-24-12-5-6-13-25(24)32-19-28(29)33-26-17-15-20(18-27(26)31-2)14-16-22-10-7-9-21-8-3-4-11-23(21)22/h3-18H,19H2,1-2H3/b16-14+
HQWOSTMNHSMPHF-JQIJEIRASA-N
CSID:12112973, http://www.chemspider.com/Chemical-Structure.12112973.html (accessed 07:05, Mar 29, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.22 (Adapted Stein & Brown method) Melting Pt (deg C): 241.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-012 (Modified Grain method) Subcooled liquid VP: 7.49E-010 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): 0.008964 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00013562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.218E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -9.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1077 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1916 (months ) Biowin4 (Primary Survey Model) : 3.6725 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5087 Biowin6 (MITI Non-Linear Model): 0.1723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0742 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): 9.99E-008 Pa (7.49E-010 mm Hg) Log Koa (Koawin est ): 15.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30 Octanol/air (Koa) model: 582 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.5837 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 121.1837 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.130 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.059 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.245E+006 Log Koc: 6.628 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.715E+001 L/mol-sec Kb Half-Life at pH 8: 5.182 hours Kb Half-Life at pH 7: 2.159 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.061 (BCF = 1.151e+004) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 1.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.877E+007 hours (3.282E+006 days) Half-Life from Model Lake : 8.593E+008 hours (3.58E+007 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 0.0106 1.11 1000 Water 2.43 1.44e+003 1000 Soil 37.3 2.88e+003 1000 Sediment 60.3 1.3e+004 0 Persistence Time: 4.22e+003 hr
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