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- Double-bond stereo
2-Methoxy-4-[(E)-2-phenylvinyl]phenyl 4-(2-methyl-2-propanyl)benzoate
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2OC)/C=C/c3ccccc3
InChI=1S/C26H26O3/c1-26(2,3)22-15-13-21(14-16-22)25(27)29-23-17-12-20(18-24(23)28-4)11-10-19-8-6-5-7-9-19/h5-18H,1-4H3/b11-10+
ASZPWOSQLXAHRX-ZHACJKMWSA-N
CSID:12113083, http://www.chemspider.com/Chemical-Structure.12113083.html (accessed 09:15, Jun 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) = 7.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.83 (Adapted Stein & Brown method) Melting Pt (deg C): 189.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-009 (Modified Grain method) Subcooled liquid VP: 9.93E-008 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): 0.001281 log Kow used: 7.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00074677 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.384E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.57 (KowWin est) Log Kaw used: -5.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8138 Biowin2 (Non-Linear Model) : 0.9806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2370 (months ) Biowin4 (Primary Survey Model) : 3.4476 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2815 Biowin6 (MITI Non-Linear Model): 0.0528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5406 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): 1.32E-005 Pa (9.93E-008 mm Hg) Log Koa (Koawin est ): 13.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.227 Octanol/air (Koa) model: 4.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.891 Mackay model : 0.948 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.3304 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 85.9304 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.639 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.494 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): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.104E+006 Log Koc: 6.043 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.615E-001 L/mol-sec Kb Half-Life at pH 8: 49.669 days Kb Half-Life at pH 7: 1.360 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.034 (BCF = 1.081e+004) log Kow used: 7.57 (estimated) Volatilization from Water: Henry LC: 4.5E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.558E+004 hours (1066 days) Half-Life from Model Lake : 2.792E+005 hours (1.163E+004 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0123 1.31 1000 Water 1.43 1.44e+003 1000 Soil 30.8 2.88e+003 1000 Sediment 67.8 1.3e+004 0 Persistence Time: 4.73e+003 hr
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