2,2,4-Trimethyl-1,3-pentanediyl dibenzoate
CC(C)C(C(C)(C)COC(=O)c1ccccc1)OC(=O)c2ccccc2
InChI=1S/C22H26O4/c1-16(2)19(26-21(24)18-13-9-6-10-14-18)22(3,4)15-25-20(23)17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3
FTSXVYQZLNPTCM-UHFFFAOYSA-N
CSID:96353, http://www.chemspider.com/Chemical-Structure.96353.html (accessed 19:08, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.68 (Adapted Stein & Brown method) Melting Pt (deg C): 56.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-006 (Modified Grain method) Subcooled liquid VP: 1E-005 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): 0.04347 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20178 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-007 atm-m3/mole Group Method: 2.68E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.461E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -5.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9994 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5282 (weeks-months) Biowin4 (Primary Survey Model) : 3.6506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4446 Biowin6 (MITI Non-Linear Model): 0.2877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2964 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): 0.00133 Pa (1E-005 mm Hg) Log Koa (Koawin est ): 11.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00225 Octanol/air (Koa) model: 0.0505 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0752 Mackay model : 0.153 Octanol/air (Koa) model: 0.801 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9973 E-12 cm3/molecule-sec Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.698 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.554E+004 Log Koc: 4.551 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.287E-002 L/mol-sec Kb Half-Life at pH 8: 1.707 years Kb Half-Life at pH 7: 17.070 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.923 (BCF = 8369) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 2.68E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.113E+004 hours (1714 days) Half-Life from Model Lake : 4.489E+005 hours (1.87E+004 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 0.0821 21.4 1000 Water 3.48 900 1000 Soil 45.2 1.8e+003 1000 Sediment 51.2 8.1e+003 0 Persistence Time: 3.08e+003 hr
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