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CAS Num: 000077-93-0
SMILES : O=C(OCC)C(O)(CC(=O)OCC)CC(=O)OCC
CHEM : 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester
MOL FOR: C12 H20 O7
MOL WT : 276.29
------------------------------ 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) = 0.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 0.0264 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 294 deg C
VP (exp database): 6.87E-04 mm Hg (9.16E-002 Pa) 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
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.39E-010 atm-m3/mole (6.48E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.84E-09 atm-m3/mole (3.89E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.549E-009 atm-m3/mole (2.583E-004 Pa-m3/mole)
VP: 0.000198 mm Hg (source: MPBPVP)
WS: 2.82E+004 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
0.000267 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.02 L/kg (MCI method)
Log Koc: 1.323 (MCI method)
Koc : 3.673 L/kg (Kow method)
Log Koc: 0.565 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.8667 days (HL = 0.0001359 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.9342)
Log BAF Arnot-Gobas method (upper trophic) = -0.030 (BAF = 0.9342)
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 0.0756 35 1000
Water 26.6 360 1000
Soil 73.3 720 1000
Sediment 0.0721 3.24e+003 0
Persistence Time: 664 hr