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CAS Number: 41744-32-5
SMILES : c1cc(ccc1C=C2C(=C(C(=O)C(=O)O2)c3ccc(cc3)O)O)O
CHEM :
MOL FOR: C18 H12 O6
MOL WT : 324.29
------------------------------ 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) = 2.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 573.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 246.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.33E-013 (Modified Grain method)
Subcooled liquid VP: 1.02E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.36E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 167.7
log Kow used: 2.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 451.32 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.72E-021 atm-m3/mole (7.82E-016 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: 1.018E-017 atm-m3/mole (1.031E-012 Pa-m3/mole)
VP: 4E-015 mm Hg (source: MPBPVP)
WS: 168 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.69 (KowWin est)
Log Kaw used: -18.501 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1577
Biowin2 (Non-Linear Model) : 0.9956
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8955 (weeks )
Biowin4 (Primary Survey Model) : 3.8177 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4526
Biowin6 (MITI Non-Linear Model): 0.1947
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4652
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): 1.36E-010 Pa (1.02E-012 mm Hg)
Log Koa (Koawin est ): 21.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E+004
Octanol/air (Koa) model: 3.81E+008
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 = 162.8357 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.788 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.148 Min
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 : 70.71 L/kg (MCI method)
Log Koc: 1.849 (MCI method)
Koc : 75.29 L/kg (Kow method)
Log Koc: 1.877 (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 = 1.445 (BCF = 27.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9335 days (HL = 0.01165 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.676 (BCF = 4.741)
Log BAF Arnot-Gobas method (upper trophic) = 0.676 (BAF = 4.741)
log Kow used: 2.69 (estimated)
Volatilization from Water:
Henry LC: 7.72E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.366E+017 hours (5.691E+015 days)
Half-Life from Model Lake : 1.49E+018 hours (6.208E+016 days)
Removal In Wastewater Treatment:
Total removal: 3.77 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.66 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 2.07e-007 0.205 1000
Water 20.5 360 1000
Soil 79.4 720 1000
Sediment 0.0966 3.24e+003 0
Persistence Time: 733 hr