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 Number: 2459-10-1
SMILES : O=C(OC)c(ccc(c1C(=O)OC)C(=O)OC)c1
CHEM : 1,2,4-Benzenetricarboxylic acid, trimethyl ester
MOL FOR: C12 H12 O6
MOL WT : 252.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000861 (Modified Grain method)
VP (Pa, 25 deg C) : 0.115 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1207
log Kow used: 1.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14504 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-009 atm-m3/mole (1.46E-004 Pa-m3/mole)
Group Method: 2.08E-010 atm-m3/mole (2.11E-005 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: 2.367E-007 atm-m3/mole (2.399E-002 Pa-m3/mole)
VP: 0.000861 mm Hg (source: MPBPVP)
WS: 1.21E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.50 (KowWin est)
Log Kaw used: -7.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.730
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1500
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0624 (weeks )
Biowin4 (Primary Survey Model) : 4.1707 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0189
Biowin6 (MITI Non-Linear Model): 0.9526
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8266
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): 0.115 Pa (0.000861 mm Hg)
Log Koa (Koawin est ): 8.730
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.61E-005
Octanol/air (Koa) model: 0.000132
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000943
Mackay model : 0.00209
Octanol/air (Koa) model: 0.0104
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.6973 E-12 cm3/molecule-sec
Half-Life = 15.339 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00151 (Junge-Pankow, Mackay avg)
0.0104 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 288.5 L/kg (MCI method)
Log Koc: 2.460 (MCI method)
Koc : 42.03 L/kg (Kow method)
Log Koc: 1.624 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.318E+000 L/mol-sec
Kb Half-Life at pH 8: 6.086 days
Kb Half-Life at pH 7: 60.857 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.656 (BCF = 4.527 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8981 days (HL = 0.001264 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.170 (BCF = 1.48)
Log BAF Arnot-Gobas method (upper trophic) = 0.170 (BAF = 1.48)
log Kow used: 1.50 (estimated)
Volatilization from Water:
Henry LC: 2.08E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.47E+006 hours (1.863E+005 days)
Half-Life from Model Lake : 4.877E+007 hours (2.032E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 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 0.00369 368 1000
Water 17.3 360 1000
Soil 82.5 720 1000
Sediment 0.218 3.24e+003 0
Persistence Time: 769 hr