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1,2,3-Propanetriyl trioctanoate
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
VLPFTAMPNXLGLX-UHFFFAOYSA-N
CSID:10393, http://www.chemspider.com/Chemical-Structure.10393.html (accessed 16:15, May 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) = 9.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.40 (Adapted Stein & Brown method) Melting Pt (deg C): 112.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0669 (Mean VP of Antoine & Grain methods) MP (exp database): 10 deg C BP (exp database): 233 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.524e-005 log Kow used: 9.20 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.4 mg/L (37 deg C) Exper. Ref: FUNASAKI,N ET AL. (1976) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6091e-005 mg/L Wat Sol (Exper. database match) = 0.40 Exper. Ref: FUNASAKI,N ET AL. (1976) 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: 2.56E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.719E+003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.20 (KowWin est) Log Kaw used: -4.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3713 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4746 (days-weeks ) Biowin4 (Primary Survey Model) : 4.6627 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2819 Biowin6 (MITI Non-Linear Model): 0.9920 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5137 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): 8.44 Pa (0.0633 mm Hg) Log Koa (Koawin est ): 14.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E-007 Octanol/air (Koa) model: 33.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.28E-005 Mackay model : 2.84E-005 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.3455 E-12 cm3/molecule-sec Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.230 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.06E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.37E+006 Log Koc: 6.528 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.201E-001 L/mol-sec Kb Half-Life at pH 8: 25.063 days Kb Half-Life at pH 7: 250.627 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.20 (estimated) Volatilization from Water: Henry LC: 2.56E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.962E+004 hours (2068 days) Half-Life from Model Lake : 5.415E+005 hours (2.256E+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 0.222 8.46 1000 Water 5.1 208 1000 Soil 37.2 416 1000 Sediment 57.5 1.87e+003 0 Persistence Time: 788 hr
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