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CAS Number: 6537-80-0
SMILES : c1cc(c(cc1C=CC(=O)OC(C(=O)O)C(OC(=O)C=Cc2cc(c(cc2)O)O)C(=O)O)O)O
CHEM : (2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedi
oicacid acid
MOL FOR: C22 H18 O12
MOL WT : 474.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 696.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 304.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.98E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 6.64E-017 (Modified Grain method)
Subcooled liquid VP: 6.64E-016 mm Hg (25 deg C, Mod-Grain method)
: 8.85E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 25.62
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1951.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-034 atm-m3/mole (1.02E-029 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: 1.213E-020 atm-m3/mole (1.229E-015 Pa-m3/mole)
VP: 4.98E-019 mm Hg (source: MPBPVP)
WS: 25.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -32.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.418
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4787
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3860 (days-weeks )
Biowin4 (Primary Survey Model) : 4.5511 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5803
Biowin6 (MITI Non-Linear Model): 0.1949
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6778
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): 8.85E-014 Pa (6.64E-016 mm Hg)
Log Koa (Koawin est ): 35.418
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.39E+007
Octanol/air (Koa) model: 6.43E+022
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 = 89.9479 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 95.2679 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.427 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.347 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 2.093E+004 L/kg (MCI method)
Log Koc: 4.321 (MCI method)
Koc : 233.3 L/kg (Kow method)
Log Koc: 2.368 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.703E-002 L/mol-sec
Kb Half-Life at pH 8: 1.290 years
Kb Half-Life at pH 7: 12.896 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -3.7189 days (HL = 0.000191 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.783 (BCF = 6.068)
Log BAF Arnot-Gobas method (upper trophic) = 0.783 (BAF = 6.068)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 1E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.275E+031 hours (5.313E+029 days)
Half-Life from Model Lake : 1.391E+032 hours (5.796E+030 days)
Removal In Wastewater Treatment:
Total removal: 5.95 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.83 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 8.63e-018 2.34 1000
Water 16.6 208 1000
Soil 77.1 416 1000
Sediment 6.29 1.87e+003 0
Persistence Time: 493 hr