Benzyl 1-(isobutyryloxy)-2,2,4-trimethyl-3-pentanyl phthalate
CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)c1ccccc1C(=O)OCc2ccccc2
InChI=1S/C27H34O6/c1-18(2)23(27(5,6)17-32-24(28)19(3)4)33-26(30)22-15-11-10-14-21(22)25(29)31-16-20-12-8-7-9-13-20/h7-15,18-19,23H,16-17H2,1-6H3
HPZSSCRWFLKGOG-UHFFFAOYSA-N
CSID:26162, http://www.chemspider.com/Chemical-Structure.26162.html (accessed 03:34, Apr 20, 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) = 7.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.87 (Adapted Stein & Brown method) Melting Pt (deg C): 151.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-009 (Modified Grain method) Subcooled liquid VP: 1.25E-007 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): 0.001466 log Kow used: 7.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.50E-010 atm-m3/mole Group Method: 2.34E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.595E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (KowWin est) Log Kaw used: -7.648 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9978 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4252 (weeks-months) Biowin4 (Primary Survey Model) : 3.7302 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3768 Biowin6 (MITI Non-Linear Model): 0.1603 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5796 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): 1.67E-005 Pa (1.25E-007 mm Hg) Log Koa (Koawin est ): 14.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.18 Octanol/air (Koa) model: 109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.867 Mackay model : 0.935 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.2666 E-12 cm3/molecule-sec Half-Life = 0.619 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.821E+006 Log Koc: 6.260 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.413E-001 L/mol-sec Kb Half-Life at pH 8: 56.781 days Kb Half-Life at pH 7: 1.555 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.810 (BCF = 6.455e+004) log Kow used: 7.00 (estimated) Volatilization from Water: Henry LC: 2.34E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.335E+007 hours (2.223E+006 days) Half-Life from Model Lake : 5.82E+008 hours (2.425E+007 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.000705 14.9 1000 Water 1.78 900 1000 Soil 41.1 1.8e+003 1000 Sediment 57.1 8.1e+003 0 Persistence Time: 3.99e+003 hr
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