Try beta.chemspider
Diisopropyl azelaate
CC(C)OC(=O)CCCCCCCC(=O)OC(C)C
InChI=1S/C15H28O4/c1-12(2)18-14(16)10-8-6-5-7-9-11-15(17)19-13(3)4/h12-13H,5-11H2,1-4H3
MCQNUBHLBYBDRS-UHFFFAOYSA-N
CSID:73425, http://www.chemspider.com/Chemical-Structure.73425.html (accessed 05:41, Apr 30, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.54 (Adapted Stein & Brown method) Melting Pt (deg C): -16.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00322 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.792 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-006 atm-m3/mole Group Method: 3.62E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.440E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -3.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9662 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8776 (weeks ) Biowin4 (Primary Survey Model) : 3.9127 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8355 Biowin6 (MITI Non-Linear Model): 0.9198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7117 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): 0.429 Pa (0.00322 mm Hg) Log Koa (Koawin est ): 8.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.99E-006 Octanol/air (Koa) model: 4.05E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000252 Mackay model : 0.000559 Octanol/air (Koa) model: 0.00323 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6546 E-12 cm3/molecule-sec Half-Life = 0.730 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 556.1 Log Koc: 2.745 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.420E-002 L/mol-sec Kb Half-Life at pH 8: 85.163 days Kb Half-Life at pH 7: 2.332 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.902 (BCF = 79.77) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 3.62E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 268.6 hours (11.19 days) Half-Life from Model Lake : 3069 hours (127.9 days) Removal In Wastewater Treatment: Total removal: 65.09 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.43 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.26 17.5 1000 Water 20.6 360 1000 Soil 66.4 720 1000 Sediment 11.7 3.24e+003 0 Persistence Time: 529 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight