1,2,3-Propanetriyl tris(3-methylbutanoate)
CC(C)CC(=O)OCC(COC(=O)CC(C)C)OC(=O)CC(C)C
InChI=1S/C18H32O6/c1-12(2)7-16(19)22-10-15(24-18(21)9-14(5)6)11-23-17(20)8-13(3)4/h12-15H,7-11H2,1-6H3
HZGMZSCMYSGJTL-UHFFFAOYSA-N
CSID:62496, http://www.chemspider.com/Chemical-Structure.62496.html (accessed 22:26, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.98 (Adapted Stein & Brown method) Melting Pt (deg C): 22.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000342 (Modified Grain method) BP (exp database): 332.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.8496 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-008 atm-m3/mole Group Method: 1.99E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.824E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -6.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1061 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8586 (weeks ) Biowin4 (Primary Survey Model) : 4.0377 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7655 Biowin6 (MITI Non-Linear Model): 0.8563 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3408 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): 0.0456 Pa (0.000342 mm Hg) Log Koa (Koawin est ): 10.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.58E-005 Octanol/air (Koa) model: 0.00973 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00237 Mackay model : 0.00524 Octanol/air (Koa) model: 0.438 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6030 E-12 cm3/molecule-sec Half-Life = 0.608 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.291 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0038 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8037 Log Koc: 3.905 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.607E-002 L/mol-sec Kb Half-Life at pH 8: 93.202 days Kb Half-Life at pH 7: 2.552 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.813 (BCF = 650.2) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 1.99E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.46E+005 hours (2.275E+004 days) Half-Life from Model Lake : 5.957E+006 hours (2.482E+005 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.0317 14.6 1000 Water 14.8 360 1000 Soil 78.7 720 1000 Sediment 6.45 3.24e+003 0 Persistence Time: 817 hr
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