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CAS Number: 480-56-8
SMILES : Cc1cc(cc(c1C(=O)Oc2cc(c(c(c2)C)C(=O)O)O)O)O
CHEM :
MOL FOR: C16 H14 O7
MOL WT : 318.29
------------------------------ 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) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 518.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.75E-010 (Modified Grain method)
Subcooled liquid VP: 1.65E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.2E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.08
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9516 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Salicylic Acid-acid
Salicylates-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.62E-016 atm-m3/mole (5.69E-011 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: 3.412E-014 atm-m3/mole (3.457E-009 Pa-m3/mole)
VP: 1.31E-012 mm Hg (source: MPBPVP)
WS: 16.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -13.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.569
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4038
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7433 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6072 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7944
Biowin6 (MITI Non-Linear Model): 0.6875
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3904
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): 2.2E-008 Pa (1.65E-010 mm Hg)
Log Koa (Koawin est ): 17.569
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 136
Octanol/air (Koa) model: 9.1E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.2120 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 926.2 L/kg (MCI method)
Log Koc: 2.967 (MCI method)
Koc : 581.4 L/kg (Kow method)
Log Koc: 2.764 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.820E-001 L/mol-sec
Kb Half-Life at pH 8: 28.450 days
Kb Half-Life at pH 7: 284.500 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) = -2.9326 days (HL = 0.001168 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.827 (BCF = 6.708)
Log BAF Arnot-Gobas method (upper trophic) = 0.827 (BAF = 6.708)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 5.62E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.859E+012 hours (7.744E+010 days)
Half-Life from Model Lake : 2.028E+013 hours (8.448E+011 days)
Removal In Wastewater Treatment:
Total removal: 26.97 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 26.68 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 3.3e-005 1.28 1000
Water 11.9 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.609 8.1e+003 0
Persistence Time: 1.83e+003 hr