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CAS Number: 910028-78-3
SMILES : c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2cc(c(cc2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
CHEM :
MOL FOR: C24 H26 O13
MOL WT : 522.47
------------------------------ 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) = -0.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 789.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 347.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.77E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 6.36E-023 (Modified Grain method)
Subcooled liquid VP: 2.29E-021 mm Hg (25 deg C, Mod-Grain method)
: 3.05E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.174e+004
log Kow used: -0.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.62E-036 atm-m3/mole (5.69E-031 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: 2.793E-029 atm-m3/mole (2.830E-024 Pa-m3/mole)
VP: 4.77E-025 mm Hg (source: MPBPVP)
WS: 1.17E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.45 (KowWin est)
Log Kaw used: -33.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 33.189
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5673
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2168 (weeks )
Biowin4 (Primary Survey Model) : 4.3442 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7836
Biowin6 (MITI Non-Linear Model): 0.1253
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1047
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): 3.05E-019 Pa (2.29E-021 mm Hg)
Log Koa (Koawin est ): 33.189
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.83E+012
Octanol/air (Koa) model: 3.79E+020
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 = 179.9327 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 182.5927 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.713 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.703 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 : 209.4 L/kg (MCI method)
Log Koc: 2.321 (MCI method)
Koc : 0.3049 L/kg (Kow method)
Log Koc: -0.516 (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) = -4.4744 days (HL = 3.354e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8999)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8999)
log Kow used: -0.45 (estimated)
Volatilization from Water:
Henry LC: 5.62E-036 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.381E+032 hours (9.922E+030 days)
Half-Life from Model Lake : 2.598E+033 hours (1.082E+032 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.22e-013 1.35 1000
Water 17.7 360 1000
Soil 82.1 720 1000
Sediment 0.175 3.24e+003 0
Persistence Time: 764 hr