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4-Methylphenyl butyrate
CCCC(=O)Oc1ccc(cc1)C
InChI=1S/C11H14O2/c1-3-4-11(12)13-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3
RRXBRABFDRJAPX-UHFFFAOYSA-N
CSID:76278, http://www.chemspider.com/Chemical-Structure.76278.html (accessed 00:00, Apr 25, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.14 (Adapted Stein & Brown method) Melting Pt (deg C): 27.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0226 (Modified Grain method) Subcooled liquid VP: 0.0238 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): 121.8 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.351E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -2.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8915 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8707 (weeks ) Biowin4 (Primary Survey Model) : 3.7510 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6992 Biowin6 (MITI Non-Linear Model): 0.8165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2269 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): 3.17 Pa (0.0238 mm Hg) Log Koa (Koawin est ): 5.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-007 Octanol/air (Koa) model: 6.28E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.41E-005 Mackay model : 7.56E-005 Octanol/air (Koa) model: 5.02E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.5471 E-12 cm3/molecule-sec Half-Life = 1.928 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.139 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 418.4 Log Koc: 2.622 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.526E-001 L/mol-sec Kb Half-Life at pH 8: 17.725 days Kb Half-Life at pH 7: 177.248 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.702 (BCF = 50.33) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 0.000126 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.566 hours Half-Life from Model Lake : 194.5 hours (8.103 days) Removal In Wastewater Treatment: Total removal: 12.28 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 percent Total to Air: 5.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.84 46.3 1000 Water 20.9 360 1000 Soil 74.8 720 1000 Sediment 0.439 3.24e+003 0 Persistence Time: 436 hr
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