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CAS Number: 153765-45-8
SMILES : c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2cc(c(cc2)OC(=Cc3cc(c(cc3)O)O)C(=O)O)O)
O)O
CHEM :
MOL FOR: C27 H22 O12
MOL WT : 538.47
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 810.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.4E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 4.53E-021 (Modified Grain method)
Subcooled liquid VP: 1.74E-019 mm Hg (25 deg C, Mod-Grain method)
: 2.32E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 28.22
log Kow used: 2.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1392 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Vinyl/Allyl Ethers-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.66E-037 atm-m3/mole (1.69E-032 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: 8.536E-025 atm-m3/mole (8.649E-020 Pa-m3/mole)
VP: 3.4E-023 mm Hg (source: MPBPVP)
WS: 28.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.50 (KowWin est)
Log Kaw used: -35.168 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 37.668
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5764
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0276 (weeks )
Biowin4 (Primary Survey Model) : 4.2780 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3188
Biowin6 (MITI Non-Linear Model): 0.0267
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5960
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): 2.32E-017 Pa (1.74E-019 mm Hg)
Log Koa (Koawin est ): 37.668
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E+011
Octanol/air (Koa) model: 1.14E+025
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 = 161.5921 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 164.2521 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.794 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.781 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 11.550000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.183 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 : 1.315E+006 L/kg (MCI method)
Log Koc: 6.119 (MCI method)
Koc : 230.7 L/kg (Kow method)
Log Koc: 2.363 (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) = -3.5227 days (HL = 0.0003001 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.562 (BCF = 3.645)
Log BAF Arnot-Gobas method (upper trophic) = 0.562 (BAF = 3.645)
log Kow used: 2.50 (estimated)
Volatilization from Water:
Henry LC: 1.66E-037 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.184E+033 hours (3.41E+032 days)
Half-Life from Model Lake : 8.928E+034 hours (3.72E+033 days)
Removal In Wastewater Treatment:
Total removal: 3.10 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.99 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 2.42e-017 0.953 1000
Water 4.03 360 1000
Soil 43.3 720 1000
Sediment 52.7 3.24e+003 0
Persistence Time: 1.52e+003 hr