2-Oxiranylmethyl 4-(2-oxiranylmethoxy)benzoate
c1cc(ccc1C(=O)OCC2CO2)OCC3CO3
InChI=1S/C13H14O5/c14-13(18-8-12-7-17-12)9-1-3-10(4-2-9)15-5-11-6-16-11/h1-4,11-12H,5-8H2
WTLNIWWRURSHGY-UHFFFAOYSA-N
CSID:99594, http://www.chemspider.com/Chemical-Structure.99594.html (accessed 15:21, Mar 29, 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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.20 (Adapted Stein & Brown method) Melting Pt (deg C): 108.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-005 (Modified Grain method) Subcooled liquid VP: 0.000238 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): 3376 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7572.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-011 atm-m3/mole Group Method: 2.23E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.541E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -8.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2398 Biowin2 (Non-Linear Model) : 0.2543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7109 (weeks-months) Biowin4 (Primary Survey Model) : 3.7733 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7056 Biowin6 (MITI Non-Linear Model): 0.6009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1806 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): 0.0317 Pa (0.000238 mm Hg) Log Koa (Koawin est ): 9.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-005 Octanol/air (Koa) model: 0.00192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0034 Mackay model : 0.00751 Octanol/air (Koa) model: 0.133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7939 E-12 cm3/molecule-sec Half-Life = 0.637 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.643 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00545 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.577E-002 L/mol-sec Kb Half-Life at pH 8: 311.302 days Kb Half-Life at pH 7: 8.523 years Total Ka (acid-catalyzed) at 25 deg C : 1.100E-003 L/mol-sec Ka Half-Life at pH 7: 199.579 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.99 (estimated) Volatilization from Water: Henry LC: 3.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.037E+007 hours (1.265E+006 days) Half-Life from Model Lake : 3.313E+008 hours (1.38E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000396 15.3 1000 Water 40.8 900 1000 Soil 59.2 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.05e+003 hr
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