Diisobutyl adipate
CC(C)COC(=O)CCCCC(=O)OCC(C)C
InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
RDOFJDLLWVCMRU-UHFFFAOYSA-N
CSID:8499, http://www.chemspider.com/Chemical-Structure.8499.html (accessed 11:20, Apr 18, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.83 (Adapted Stein & Brown method) Melting Pt (deg C): -27.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00563 (Mean VP of Antoine & Grain methods) MP (exp database): -20 deg C BP (exp database): 279 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.649 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-006 atm-m3/mole Group Method: 1.34E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.388E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -3.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9729 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9086 (weeks ) Biowin4 (Primary Survey Model) : 3.9329 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8278 Biowin6 (MITI Non-Linear Model): 0.9179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6857 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): 0.788 Pa (0.00591 mm Hg) Log Koa (Koawin est ): 7.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E-006 Octanol/air (Koa) model: 1.74E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000137 Mackay model : 0.000304 Octanol/air (Koa) model: 0.00139 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6561 E-12 cm3/molecule-sec Half-Life = 0.845 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 301.5 Log Koc: 2.479 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.832E-002 L/mol-sec Kb Half-Life at pH 8: 117.423 days Kb Half-Life at pH 7: 3.215 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.524 (BCF = 334) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 1.34E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 703.9 hours (29.33 days) Half-Life from Model Lake : 7814 hours (325.6 days) Removal In Wastewater Treatment: Total removal: 39.45 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.01 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.43 20.3 1000 Water 22.6 360 1000 Soil 71.6 720 1000 Sediment 4.37 3.24e+003 0 Persistence Time: 502 hr
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