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CAS Num: 000077-89-4
SMILES : O=C(OC(C(=O)OCC)(CC(=O)OCC)CC(=O)OCC)C
CHEM : 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester
MOL FOR: C14 H22 O8
MOL WT : 318.33
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 341.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000204 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0272 (Modified Grain method)
BP (exp database): 228.5 @ 100 mm Hg deg C
Subcooled liquid VP: 0.000215 mm Hg (25 deg C, Mod-Grain method)
: 0.0287 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 688.2
log Kow used: 1.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3217.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.91E-011 atm-m3/mole (7.00E-006 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.242E-007 atm-m3/mole (1.258E-002 Pa-m3/mole)
VP: 0.000204 mm Hg (source: MPBPVP)
WS: 688 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.34 (KowWin est)
Log Kaw used: -8.549 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.889
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1088
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8444 (weeks )
Biowin4 (Primary Survey Model) : 4.1509 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4564
Biowin6 (MITI Non-Linear Model): 0.9968
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0009
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): 0.0287 Pa (0.000215 mm Hg)
Log Koa (Koawin est ): 9.889
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000105
Octanol/air (Koa) model: 0.0019
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00377
Mackay model : 0.0083
Octanol/air (Koa) model: 0.132
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.7395 E-12 cm3/molecule-sec
Half-Life = 1.864 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.363 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00603 (Junge-Pankow, Mackay avg)
0.132 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2393 L/kg (MCI method)
Log Koc: 3.379 (MCI method)
Koc : 34.29 L/kg (Kow method)
Log Koc: 1.535 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.959E-002 L/mol-sec
Kb Half-Life at pH 8: 134.616 days
Kb Half-Life at pH 7: 3.686 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.551 (BCF = 3.554 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.1809 days (HL = 6.593e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.123 (BCF = 1.326)
Log BAF Arnot-Gobas method (upper trophic) = 0.123 (BAF = 1.326)
log Kow used: 1.34 (estimated)
Volatilization from Water:
Henry LC: 6.91E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.512E+007 hours (6.299E+005 days)
Half-Life from Model Lake : 1.649E+008 hours (6.872E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 0.0012 44.7 1000
Water 15.9 360 1000
Soil 82.9 720 1000
Sediment 1.23 3.24e+003 0
Persistence Time: 790 hr