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CAS Number: 55486-06-1
SMILES : c1cc(c(cc1C=CC(=O)OC=Cc2cc(c(cc2)O)O)O)O
CHEM :
MOL FOR: C17 H14 O6
MOL WT : 314.30
------------------------------ 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) = 2.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 501.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 213.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.28E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 7.04E-010 (Modified Grain method)
Subcooled liquid VP: 5.31E-010 mm Hg (25 deg C, Mod-Grain method)
: 7.07E-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): 330
log Kow used: 2.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 170.89 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-022 atm-m3/mole (1.46E-017 Pa-m3/mole)
Group Method: 8.29E-024 atm-m3/mole (8.40E-019 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.617E-015 atm-m3/mole (6.705E-010 Pa-m3/mole)
VP: 5.28E-012 mm Hg (source: MPBPVP)
WS: 330 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (KowWin est)
Log Kaw used: -20.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.647
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2353
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8703 (weeks )
Biowin4 (Primary Survey Model) : 3.7820 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4518
Biowin6 (MITI Non-Linear Model): 0.2120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4642
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): 7.08E-008 Pa (5.31E-010 mm Hg)
Log Koa (Koawin est ): 22.647
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 42.4
Octanol/air (Koa) model: 1.09E+010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.8410 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 130.1010 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.071 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.987 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 : 4.226E+004 L/kg (MCI method)
Log Koc: 4.626 (MCI method)
Koc : 733.6 L/kg (Kow method)
Log Koc: 2.865 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.383E-002 L/mol-sec
Kb Half-Life at pH 8: 336.575 days
Kb Half-Life at pH 7: 9.215 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.264 (BCF = 18.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1125 days (HL = 0.0007718 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.543 (BCF = 3.494)
Log BAF Arnot-Gobas method (upper trophic) = 0.543 (BAF = 3.494)
log Kow used: 2.42 (estimated)
Volatilization from Water:
Henry LC: 8.29E-024 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.252E+020 hours (5.217E+018 days)
Half-Life from Model Lake : 1.366E+021 hours (5.691E+019 days)
Removal In Wastewater Treatment:
Total removal: 2.89 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.79 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 2.92e-013 1.84 1000
Water 12.6 360 1000
Soil 72.5 720 1000
Sediment 14.9 3.24e+003 0
Persistence Time: 908 hr