Bis(6-methylheptyl) adipate
CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C
InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3
CJFLBOQMPJCWLR-UHFFFAOYSA-N
CSID:60293, http://www.chemspider.com/Chemical-Structure.60293.html (accessed 14:08, Apr 19, 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) = 8.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.21 (Adapted Stein & Brown method) Melting Pt (deg C): 8.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-005 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0005452 log Kow used: 8.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012859 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.16E-005 atm-m3/mole Group Method: 2.13E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.370E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.12 (KowWin est) Log Kaw used: -2.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9195 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6607 (weeks-months) Biowin4 (Primary Survey Model) : 3.7710 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8893 Biowin6 (MITI Non-Linear Model): 0.9316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8937 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): 0.00353 Pa (2.65E-005 mm Hg) Log Koa (Koawin est ): 10.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000849 Octanol/air (Koa) model: 0.0153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0298 Mackay model : 0.0636 Octanol/air (Koa) model: 0.551 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.9605 E-12 cm3/molecule-sec Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.357 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0467 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.037E+004 Log Koc: 4.606 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.063E-001 L/mol-sec Kb Half-Life at pH 8: 75.431 days Kb Half-Life at pH 7: 2.065 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.782 (BCF = 60.52) log Kow used: 8.12 (estimated) Volatilization from Water: Henry LC: 2.13E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 54.88 hours (2.287 days) Half-Life from Model Lake : 760.1 hours (31.67 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.14 10.7 1000 Water 1.92 900 1000 Soil 28.1 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.12e+003 hr
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