4-Methoxybenzyl 2-methylpropanoate
CC(C)C(=O)OCc1ccc(cc1)OC
InChI=1S/C12H16O3/c1-9(2)12(13)15-8-10-4-6-11(14-3)7-5-10/h4-7,9H,8H2,1-3H3
ZOXXODFRADWDHG-UHFFFAOYSA-N
CSID:104589, http://www.chemspider.com/Chemical-Structure.104589.html (accessed 19:17, Mar 28, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.17 (Adapted Stein & Brown method) Melting Pt (deg C): 43.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0046 (Modified Grain method) Subcooled liquid VP: 0.00685 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): 94.68 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-006 atm-m3/mole Group Method: 3.79E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.331E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -4.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9545 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8210 (weeks ) Biowin4 (Primary Survey Model) : 3.8533 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5593 Biowin6 (MITI Non-Linear Model): 0.6449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3923 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.913 Pa (0.00685 mm Hg) Log Koa (Koawin est ): 7.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E-006 Octanol/air (Koa) model: 4.76E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000119 Mackay model : 0.000263 Octanol/air (Koa) model: 0.000381 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.4587 E-12 cm3/molecule-sec Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.357 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 290.2 Log Koc: 2.463 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.464E-001 L/mol-sec Kb Half-Life at pH 8: 54.800 days Kb Half-Life at pH 7: 1.500 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.664 (BCF = 46.16) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 3.79E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 224.4 hours (9.35 days) Half-Life from Model Lake : 2569 hours (107 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.19 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 0.812 8.71 1000 Water 25 360 1000 Soil 73.7 720 1000 Sediment 0.478 3.24e+003 0 Persistence Time: 461 hr
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