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CAS Number: 13739-02-1
SMILES : c12C(=O)c3c(OC(=O)C)cc(C(=O)O)cc3C(=O)c1cccc2OC(=O)C
CHEM :
MOL FOR: C19 H12 O8
MOL WT : 368.30
------------------------------ 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) = 2.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 528.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.72E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.29E-009 (Modified Grain method)
MP (exp database): 217.5 deg C
Subcooled liquid VP: 5.33E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.11E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.197
log Kow used: 2.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1454 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.26E-018 atm-m3/mole (9.38E-013 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: 7.155E-012 atm-m3/mole (7.249E-007 Pa-m3/mole)
VP: 4.72E-011 mm Hg (source: MPBPVP)
WS: 3.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (KowWin est)
Log Kaw used: -15.422 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.842
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1111
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7086 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7376 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9583
Biowin6 (MITI Non-Linear Model): 0.8230
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0253
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.11E-007 Pa (5.33E-009 mm Hg)
Log Koa (Koawin est ): 17.842
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.22
Octanol/air (Koa) model: 1.71E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.5878 E-12 cm3/molecule-sec
Half-Life = 6.736 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 80.837 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 110.3 L/kg (MCI method)
Log Koc: 2.043 (MCI method)
Koc : 183.2 L/kg (Kow method)
Log Koc: 2.263 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.299E+001 L/mol-sec
Kb Half-Life at pH 8: 14.822 hours
Kb Half-Life at pH 7: 6.176 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.9527 days (HL = 0.001115 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.543 (BCF = 3.493)
Log BAF Arnot-Gobas method (upper trophic) = 0.543 (BAF = 3.493)
log Kow used: 2.42 (estimated)
Volatilization from Water:
Henry LC: 9.26E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.213E+014 hours (5.056E+012 days)
Half-Life from Model Lake : 1.324E+015 hours (5.515E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.89 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.79 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 1.55e-008 162 1000
Water 16.8 900 1000
Soil 83.1 1.8e+003 1000
Sediment 0.121 8.1e+003 0
Persistence Time: 1.62e+003 hr