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2,2-Bis[(heptanoyloxy)methyl]butyl heptanoate
CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI=1S/C27H50O6/c1-5-9-12-15-18-24(28)31-21-27(8-4,22-32-25(29)19-16-13-10-6-2)23-33-26(30)20-17-14-11-7-3/h5-23H2,1-4H3
UQJDVLPHTXQTRP-UHFFFAOYSA-N
CSID:59601, http://www.chemspider.com/Chemical-Structure.59601.html (accessed 21:57, Apr 28, 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) = 9.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.80 (Adapted Stein & Brown method) Melting Pt (deg C): 129.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-008 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 1.641e-005 log Kow used: 9.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8318e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-007 atm-m3/mole Group Method: 1.86E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.718E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.17 (KowWin est) Log Kaw used: -4.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1874 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2625 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5093 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3512 Biowin6 (MITI Non-Linear Model): 0.9927 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2397 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): 2.65E-005 Pa (1.99E-007 mm Hg) Log Koa (Koawin est ): 14.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.113 Octanol/air (Koa) model: 31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.803 Mackay model : 0.9 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5646 E-12 cm3/molecule-sec Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.225 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.97E+006 Log Koc: 6.473 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.218E-002 L/mol-sec Kb Half-Life at pH 8: 129.021 days Kb Half-Life at pH 7: 3.532 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.17 (estimated) Volatilization from Water: Henry LC: 1.86E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.829E+004 hours (2846 days) Half-Life from Model Lake : 7.452E+005 hours (3.105E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.351 10.4 1000 Water 5.23 208 1000 Soil 35.6 416 1000 Sediment 58.9 1.87e+003 0 Persistence Time: 760 hr
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