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CAS Number: 120926-46-7

SMILES : C1C(C(C(O1)OC2C(C(C(OC2Oc3ccc(cc3)C=CC(=O)c4c(cc(cc4)O)O)CO)O)O)O)(CO

)O

CHEM :

MOL FOR: C26 H30 O13

MOL WT : 550.52

------------------------------ 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) = -0.52

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 805.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.12E-025 (Modified Grain method)

VP (Pa, 25 deg C) : 1.5E-023 (Modified Grain method)

Subcooled liquid VP: 5.76E-022 mm Hg (25 deg C, Mod-Grain method)

: 7.68E-020 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3574

log Kow used: -0.52 (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:

Vinyl/Allyl Ketones

Phenols, Poly

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.38E-031 atm-m3/mole (6.47E-026 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: 2.270E-029 atm-m3/mole (2.300E-024 Pa-m3/mole)

VP: 1.12E-025 mm Hg (source: MPBPVP)

WS: 3.57E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -0.52 (KowWin est)

Log Kaw used: -28.584 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 28.064

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4235

Biowin2 (Non-Linear Model) : 0.0005

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5765 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6523 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6691

Biowin6 (MITI Non-Linear Model): 0.0171

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2654

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): 7.68E-020 Pa (5.76E-022 mm Hg)

Log Koa (Koawin est ): 28.064

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.91E+013

Octanol/air (Koa) model: 2.84E+015

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 = 342.1459 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 344.8059 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 22.508 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 22.335 Min (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 = 785.828 Min (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 : 1050 L/kg (MCI method)

Log Koc: 3.021 (MCI method)

Koc : 1.343 L/kg (Kow method)

Log Koc: 0.128 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

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) = -3.5165 days (HL = 0.0003044 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8989)

Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8989)

log Kow used: -0.52 (estimated)

Volatilization from Water:

Henry LC: 6.38E-031 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.153E+027 hours (8.972E+025 days)

Half-Life from Model Lake : 2.349E+028 hours (9.787E+026 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 2.34e-008 0.729 1000

Water 11.8 900 1000

Soil 87.6 1.8e+003 1000

Sediment 0.686 8.1e+003 0

Persistence Time: 1.83e+003 hr

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