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2-[3-(Acetoxymethyl)-2-oxiranyl]-5-methylphenyl 2-methylpropanoate
Cc1ccc(c(c1)OC(=O)C(C)C)C2C(O2)COC(=O)C
InChI=1S/C16H20O5/c1-9(2)16(18)21-13-7-10(3)5-6-12(13)15-14(20-15)8-19-11(4)17/h5-7,9,14-15H,8H2,1-4H3
CHFWFMPGEYPRST-UHFFFAOYSA-N
CSID:114423, http://www.chemspider.com/Chemical-Structure.114423.html (accessed 02:32, May 3, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.39 (Adapted Stein & Brown method) Melting Pt (deg C): 38.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000136 (Modified Grain method) Subcooled liquid VP: 0.000179 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): 81.92 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.386E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -7.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6640 Biowin2 (Non-Linear Model) : 0.9847 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7500 (weeks ) Biowin4 (Primary Survey Model) : 3.8056 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6002 Biowin6 (MITI Non-Linear Model): 0.5150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0416 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): 0.0239 Pa (0.000179 mm Hg) Log Koa (Koawin est ): 10.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000126 Octanol/air (Koa) model: 0.00333 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00452 Mackay model : 0.00996 Octanol/air (Koa) model: 0.21 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.9188 E-12 cm3/molecule-sec Half-Life = 1.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.940 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.78 Log Koc: 1.995 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.607E-001 L/mol-sec Kb Half-Life at pH 8: 12.142 days Kb Half-Life at pH 7: 121.421 days Total Ka (acid-catalyzed) at 25 deg C : 5.816E+000 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 1.363E+000 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 13.794 days [cis-isomer] Ka Half-Life at pH 7: 58.841 days [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.302 (BCF = 20.04) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 7.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.394E+006 hours (5.809E+004 days) Half-Life from Model Lake : 1.521E+007 hours (6.337E+005 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0129 25.9 1000 Water 18.2 360 1000 Soil 81.6 720 1000 Sediment 0.15 3.24e+003 0 Persistence Time: 756 hr
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