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CAS Number: 20283-92-5
SMILES : O=C(O)C(OC(=O)C=Cc1ccc(O)c(O)c1)Cc2cc(O)c(O)cc2
CHEM :
MOL FOR: C18 H16 O8
MOL WT : 360.32
------------------------------ 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) = 1.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 573.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 246.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.03E-012 (Modified Grain method)
Subcooled liquid VP: 3.88E-012 mm Hg (25 deg C, Mod-Grain method)
: 5.18E-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): 1425
log Kow used: 1.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1369.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.74E-027 atm-m3/mole (2.77E-022 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: 5.057E-018 atm-m3/mole (5.124E-013 Pa-m3/mole)
VP: 1.52E-014 mm Hg (source: MPBPVP)
WS: 1.43E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.82 (KowWin est)
Log Kaw used: -24.951 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.771
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3408
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0584 (weeks )
Biowin4 (Primary Survey Model) : 4.0326 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3773
Biowin6 (MITI Non-Linear Model): 0.1433
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5103
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): 5.17E-010 Pa (3.88E-012 mm Hg)
Log Koa (Koawin est ): 26.771
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.8E+003
Octanol/air (Koa) model: 1.45E+014
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 = 103.4139 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 106.0739 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.241 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.210 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 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 : 4798 L/kg (MCI method)
Log Koc: 3.681 (MCI method)
Koc : 58.11 L/kg (Kow method)
Log Koc: 1.764 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.515E-003 L/mol-sec
Kb Half-Life at pH 8: 2.579 years
Kb Half-Life at pH 7: 25.792 years
(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) = -3.5833 days (HL = 0.000261 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.278 (BCF = 1.898)
Log BAF Arnot-Gobas method (upper trophic) = 0.278 (BAF = 1.898)
log Kow used: 1.82 (estimated)
Volatilization from Water:
Henry LC: 2.74E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.056E+023 hours (1.69E+022 days)
Half-Life from Model Lake : 4.425E+024 hours (1.844E+023 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 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 1.77e-014 2.27 1000
Water 15.6 360 1000
Soil 82.1 720 1000
Sediment 2.3 3.24e+003 0
Persistence Time: 799 hr