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4-Allyl-2-methoxyphenyl propionate
CCC(=O)Oc1ccc(cc1OC)CC=C
InChI=1S/C13H16O3/c1-4-6-10-7-8-11(12(9-10)15-3)16-13(14)5-2/h4,7-9H,1,5-6H2,2-3H3
GZKIAPLXSBWPRY-UHFFFAOYSA-N
CSID:74019, http://www.chemspider.com/Chemical-Structure.74019.html (accessed 13:41, Apr 26, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.69 (Adapted Stein & Brown method) Melting Pt (deg C): 69.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000759 (Modified Grain method) Subcooled liquid VP: 0.00198 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): 31.59 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.38E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.964E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -3.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0034 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7196 (weeks-months) Biowin4 (Primary Survey Model) : 3.7675 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6336 Biowin6 (MITI Non-Linear Model): 0.6738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4241 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): 0.264 Pa (0.00198 mm Hg) Log Koa (Koawin est ): 7.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E-005 Octanol/air (Koa) model: 2.88E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00041 Mackay model : 0.000908 Octanol/air (Koa) model: 0.000231 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.7686 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.894 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.000659 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 587.5 Log Koc: 2.769 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.649E+000 L/mol-sec Kb Half-Life at pH 8: 4.864 days Kb Half-Life at pH 7: 48.639 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.037 (BCF = 109) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 7.38E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 119.3 hours (4.969 days) Half-Life from Model Lake : 1425 hours (59.39 days) Removal In Wastewater Treatment: Total removal: 14.55 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.00 percent Total to Air: 0.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.149 3.25 1000 Water 17.6 900 1000 Soil 80.9 1.8e+003 1000 Sediment 1.43 8.1e+003 0 Persistence Time: 1.05e+003 hr
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