Oxydi-1,2-propanediyl dibenzoate
CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c2ccccc2
InChI=1S/C20H22O5/c1-15(24-19(21)17-9-5-3-6-10-17)13-23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
IZYUWBATGXUSIK-UHFFFAOYSA-N
CSID:91768, http://www.chemspider.com/Chemical-Structure.91768.html (accessed 10:39, Sep 22, 2023)
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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.12 (Adapted Stein & Brown method) Melting Pt (deg C): 54.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-006 (Modified Grain method) Subcooled liquid VP: 9.77E-006 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): 3.373 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-010 atm-m3/mole Group Method: 1.65E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.972E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -7.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8417 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7583 (weeks ) Biowin4 (Primary Survey Model) : 3.8117 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4629 Biowin6 (MITI Non-Linear Model): 0.3376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0343 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): 0.0013 Pa (9.77E-006 mm Hg) Log Koa (Koawin est ): 11.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0023 Octanol/air (Koa) model: 0.0766 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0768 Mackay model : 0.156 Octanol/air (Koa) model: 0.86 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.5409 E-12 cm3/molecule-sec Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1422 Log Koc: 3.153 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.676E-002 L/mol-sec Kb Half-Life at pH 8: 141.336 days Kb Half-Life at pH 7: 3.870 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.284 (BCF = 192.5) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.65E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.566E+007 hours (2.736E+006 days) Half-Life from Model Lake : 7.163E+008 hours (2.984E+007 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.000309 10.1 1000 Water 15.8 360 1000 Soil 82.7 720 1000 Sediment 1.55 3.24e+003 0 Persistence Time: 793 hr
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