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- Double-bond stereo
2-Methoxy-4-[(E)-2-(1-naphthyl)vinyl]phenyl [4-(2-methyl-2-propanyl)phenoxy]acetate
CC(C)(C)c1ccc(cc1)OCC(=O)Oc2ccc(cc2OC)/C=C/c3cccc4c3cccc4
InChI=1S/C31H30O4/c1-31(2,3)25-15-17-26(18-16-25)34-21-30(32)35-28-19-13-22(20-29(28)33-4)12-14-24-10-7-9-23-8-5-6-11-27(23)24/h5-20H,21H2,1-4H3/b14-12+
JDJDCBORUUXKHV-WYMLVPIESA-N
CSID:12113161, http://www.chemspider.com/Chemical-Structure.12113161.html (accessed 20:15, May 5, 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) = 8.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.38 (Adapted Stein & Brown method) Melting Pt (deg C): 246.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-012 (Modified Grain method) Subcooled liquid VP: 3.85E-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): 6.09e-005 log Kow used: 8.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4885e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.532E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.53 (KowWin est) Log Kaw used: -7.556 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7795 Biowin2 (Non-Linear Model) : 0.9622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9799 (months ) Biowin4 (Primary Survey Model) : 3.4043 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3044 Biowin6 (MITI Non-Linear Model): 0.0389 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7456 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): 5.13E-008 Pa (3.85E-010 mm Hg) Log Koa (Koawin est ): 16.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.4 Octanol/air (Koa) model: 2.99E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.4524 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 128.0524 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.066 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.002 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.483E+006 Log Koc: 6.977 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 = 2.716 (BCF = 519.5) log Kow used: 8.53 (estimated) Volatilization from Water: Henry LC: 6.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.86E+006 hours (7.749E+004 days) Half-Life from Model Lake : 2.029E+007 hours (8.454E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0103 1.08 1000 Water 1.39 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.74e+003 hr
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