This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000528-44-9
SMILES : O=C(O)c(ccc(c1C(=O)O)C(=O)O)c1
CHEM : 1,2,4-Benzenetricarboxylic acid
MOL FOR: C9 H6 O6
MOL WT : 210.14
------------------------------ 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) = 0.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 433.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.4E-006 (Modified Grain method)
MP (exp database): 219 deg C
Subcooled liquid VP: 1.24E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000165 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5963
log Kow used: 0.95 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.1e+004 mg/L (25 deg C)
Exper. Ref: BEMIS,AG ET AL (1982)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26743 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 : 4.39E-017 atm-m3/mole (4.45E-012 Pa-m3/mole)
Group Method: 3.30E-018 atm-m3/mole (3.34E-013 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: 4.869E-013 atm-m3/mole (4.933E-008 Pa-m3/mole)
VP: 1.05E-008 mm Hg (source: MPBPVP)
WS: 5.96E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.95 (KowWin est)
Log Kaw used: -14.746 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.696
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1781
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9984 (weeks )
Biowin4 (Primary Survey Model) : 3.5678 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2425
Biowin6 (MITI Non-Linear Model): 0.9845
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3465
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): 0.000165 Pa (1.24E-006 mm Hg)
Log Koa (Koawin est ): 15.696
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0181
Octanol/air (Koa) model: 1.22E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.396
Mackay model : 0.592
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.6329 E-12 cm3/molecule-sec
Half-Life = 6.550 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 78.602 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.494 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 387 L/kg (MCI method)
Log Koc: 2.588 (MCI method)
Koc : 4.8 L/kg (Kow method)
Log Koc: 0.681 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4119 days (HL = 0.03874 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.163 (BCF = 1.456)
Log BAF Arnot-Gobas method (upper trophic) = 0.163 (BAF = 1.456)
log Kow used: 0.95 (estimated)
Volatilization from Water:
Henry LC: 3.3E-018 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.572E+014 hours (1.072E+013 days)
Half-Life from Model Lake : 2.806E+015 hours (1.169E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 1.99e-010 157 1000
Water 16.9 360 1000
Soil 82.8 720 1000
Sediment 0.27 3.24e+003 0
Persistence Time: 774 hr