- Double-bond stereo
4-Methoxy-2-[(1E)-1-propen-1-yl]phenyl 2-methylbutanoate
O=C(Oc1ccc(cc1\C=C\C)OC)C(C)CC
InChI=1S/C15H20O3/c1-5-7-12-10-13(17-4)8-9-14(12)18-15(16)11(3)6-2/h5,7-11H,6H2,1-4H3/b7-5+
YARRWVYKHJNVHX-FNORWQNLSA-N
CSID:10229612, http://www.chemspider.com/Chemical-Structure.10229612.html (accessed 04:33, Apr 19, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.43 (Adapted Stein & Brown method) Melting Pt (deg C): 78.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000163 (Modified Grain method) Subcooled liquid VP: 0.000528 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): 4.349 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.21E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.225E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -3.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9354 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7325 (weeks-months) Biowin4 (Primary Survey Model) : 3.7955 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5498 Biowin6 (MITI Non-Linear Model): 0.4876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2945 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): 0.0704 Pa (0.000528 mm Hg) Log Koa (Koawin est ): 7.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.26E-005 Octanol/air (Koa) model: 2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00154 Mackay model : 0.0034 Octanol/air (Koa) model: 0.0016 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.4385 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 82.0385 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1792 Log Koc: 3.253 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.616E-001 L/mol-sec Kb Half-Life at pH 8: 49.646 days Kb Half-Life at pH 7: 1.359 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.676 (BCF = 474.7) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 7.21E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 129.6 hours (5.399 days) Half-Life from Model Lake : 1546 hours (64.4 days) Removal In Wastewater Treatment: Total removal: 49.73 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.07 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.079 1.86 1000 Water 15.4 900 1000 Soil 75.7 1.8e+003 1000 Sediment 8.8 8.1e+003 0 Persistence Time: 1.14e+003 hr
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