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Triethyl citrate
CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
DOOTYTYQINUNNV-UHFFFAOYSA-N
CSID:13850879, http://www.chemspider.com/Chemical-Structure.13850879.html (accessed 19:58, Apr 24, 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) = 0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.77 (Adapted Stein & Brown method) Melting Pt (deg C): 22.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000198 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 294 deg C VP (exp database): 6.87E-04 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.824e+004 log Kow used: 0.33 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 6.5e+004 mg/L ( deg C) Exper. Ref: HAWLEY'S COND. CHEM. DICT. (1993) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62059 mg/L Wat Sol (Exper. database match) = 65000.00 Exper. Ref: HAWLEY'S COND. CHEM. DICT. (1993) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.39E-010 atm-m3/mole Group Method: Incomplete Exper Database: 3.84E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.549E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.33 (KowWin est) Log Kaw used: -6.804 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9546 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7971 (weeks ) Biowin4 (Primary Survey Model) : 3.9826 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2373 Biowin6 (MITI Non-Linear Model): 0.9889 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9086 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): 0.0916 Pa (0.000687 mm Hg) Log Koa (Koawin est ): 7.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E-005 Octanol/air (Koa) model: 3.34E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00118 Mackay model : 0.00261 Octanol/air (Koa) model: 0.000267 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3255 E-12 cm3/molecule-sec Half-Life = 1.460 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.521 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0019 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.35 Log Koc: 1.214 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.349E-002 L/mol-sec Kb Half-Life at pH 8: 1.628 years Kb Half-Life at pH 7: 16.279 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.33 (estimated) Volatilization from Water: Henry LC: 3.84E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.534E+005 hours (1.056E+004 days) Half-Life from Model Lake : 2.765E+006 hours (1.152E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0876 35 1000 Water 38.1 360 1000 Soil 61.7 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 576 hr
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