Methyl 2-acetoxybenzoate
CC(=O)Oc1ccccc1C(=O)OC
InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3
ONWPLBKWMAUFGZ-UHFFFAOYSA-N
CSID:61759, http://www.chemspider.com/Chemical-Structure.61759.html (accessed 21:04, 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) = 1.42 Log Kow (Exper. database match) = 1.46 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.83 (Adapted Stein & Brown method) Melting Pt (deg C): -22.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0161 (Modified Grain method) MP (exp database): 51.5 deg C BP (exp database): 134-136 @ 9 mm Hg deg C Subcooled liquid VP: 0.0282 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): 2653 log Kow used: 1.46 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5595.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.551E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (exp database) Log Kaw used: -4.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0035 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0505 (weeks ) Biowin4 (Primary Survey Model) : 4.0255 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8556 Biowin6 (MITI Non-Linear Model): 0.9114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6389 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): 3.76 Pa (0.0282 mm Hg) Log Koa (Koawin est ): 6.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E-007 Octanol/air (Koa) model: 4.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.88E-005 Mackay model : 6.38E-005 Octanol/air (Koa) model: 3.31E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9058 E-12 cm3/molecule-sec Half-Life = 11.808 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.68 Log Koc: 1.540 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.346E+000 L/mol-sec Kb Half-Life at pH 8: 5.961 days Kb Half-Life at pH 7: 59.606 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.424 (BCF = 2.656) log Kow used: 1.46 (expkow database) Volatilization from Water: Henry LC: 4.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1953 hours (81.39 days) Half-Life from Model Lake : 2.143E+004 hours (892.7 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.84 283 1000 Water 34.1 360 1000 Soil 62 720 1000 Sediment 0.0793 3.24e+003 0 Persistence Time: 483 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight