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CAS Number: 99-14-9
SMILES : O=C(O)C(CC(=O)O)CC(=O)O
CHEM : 1,2,3-Propanetricarboxylic acid
MOL FOR: C6 H8 O6
MOL WT : 176.13
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -1.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 377.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000137 (Modified Grain method)
MP (exp database): 166 deg C
Subcooled liquid VP: 2.91E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00388 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.08 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.32e+005 mg/L (18 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7896e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.34E-017 atm-m3/mole (5.41E-012 Pa-m3/mole)
Group Method: 8.68E-019 atm-m3/mole (8.79E-014 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: 2.387E-013 atm-m3/mole (2.419E-008 Pa-m3/mole)
VP: 1.03E-006 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.08 (KowWin est)
Log Kaw used: -14.661 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.581
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8818
Biowin2 (Non-Linear Model) : 0.9196
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.9038 (days )
Biowin4 (Primary Survey Model) : 4.7503 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7798
Biowin6 (MITI Non-Linear Model): 0.8326
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2825
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): 0.00388 Pa (2.91E-005 mm Hg)
Log Koa (Koawin est ): 13.581
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000773
Octanol/air (Koa) model: 9.35
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0272
Mackay model : 0.0583
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.4845 E-12 cm3/molecule-sec
Half-Life = 1.950 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.403 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0427 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.95 L/kg (MCI method)
Log Koc: 1.806 (MCI method)
Koc : 0.3617 L/kg (Kow method)
Log Koc: -0.442 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3233 days (HL = 0.0475 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8988)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8988)
log Kow used: -1.08 (estimated)
Volatilization from Water:
Henry LC: 8.68E-019 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.952E+014 hours (3.73E+013 days)
Half-Life from Model Lake : 9.766E+015 hours (4.069E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 9.63e-011 46.8 1000
Water 22.1 55.9 1000
Soil 77.9 112 1000
Sediment 0.0505 503 0
Persistence Time: 128 hr