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CAS Number: 489-50-9
SMILES : O=C(O)C=CC(=O)OCc2c1OC(=O)c3c(Oc1c(c(C(=O)O)c2O)C)c(c(O)cc3C)C=O
CHEM :
MOL FOR: C22 H16 O12
MOL WT : 472.36
------------------------------ 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) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 746.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 327.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.05E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 9.4E-019 (Modified Grain method)
Subcooled liquid VP: 1.86E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.48E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2152
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.11122 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates-acid
Aldehydes (Mono)-acid
Esters-acid
Salicylic Acid-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.66E-024 atm-m3/mole (8.78E-019 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: 2.036E-020 atm-m3/mole (2.063E-015 Pa-m3/mole)
VP: 7.05E-021 mm Hg (source: MPBPVP)
WS: 0.215 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -21.451 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.621
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.8781
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8155 (weeks )
Biowin4 (Primary Survey Model) : 4.2335 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3354
Biowin6 (MITI Non-Linear Model): 0.9557
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1008
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): 2.48E-015 Pa (1.86E-017 mm Hg)
Log Koa (Koawin est ): 25.621
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.21E+009
Octanol/air (Koa) model: 1.03E+013
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 = 133.2598 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 134.1908 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.963 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.956 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (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 : 810.9 L/kg (MCI method)
Log Koc: 2.909 (MCI method)
Koc : 272.6 L/kg (Kow method)
Log Koc: 2.436 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.137E-001 L/mol-sec
Kb Half-Life at pH 8: 11.240 days
Kb Half-Life at pH 7: 112.404 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) = -4.2214 days (HL = 6.007e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.55)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 8.66E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.469E+020 hours (6.122E+018 days)
Half-Life from Model Lake : 1.603E+021 hours (6.679E+019 days)
Removal In Wastewater Treatment:
Total removal: 38.38 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 37.99 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 1.96e-005 1.91 1000
Water 16.4 360 1000
Soil 83.1 720 1000
Sediment 0.483 3.24e+003 0
Persistence Time: 781 hr