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CAS Number: 166734-06-1

SMILES : c1cc(c(cc1OC2C(C(C(C(O2)CO)O)O)O)O)C=Cc3cc(cc(c3)OC4C(C(C(C(O4)CO)O)O

)O)O

CHEM :

MOL FOR: C26 H32 O14

MOL WT : 568.54

------------------------------ 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) = -1.82

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

Boiling Pt (deg C): 868.47 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 6.37E-028 (Modified Grain method)

VP (Pa, 25 deg C) : 8.49E-026 (Modified Grain method)

Subcooled liquid VP: 3.26E-024 mm Hg (25 deg C, Mod-Grain method)

: 4.35E-022 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.534e+004

log Kow used: -1.82 (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:

Phenols, Poly

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

Bond Method : 4.85E-034 atm-m3/mole (4.91E-029 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: 1.348E-032 atm-m3/mole (1.366E-027 Pa-m3/mole)

VP: 6.37E-028 mm Hg (source: MPBPVP)

WS: 3.53E+004 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: -31.703 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 29.883

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5474

Biowin2 (Non-Linear Model) : 0.9655

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2017 (weeks )

Biowin4 (Primary Survey Model) : 4.2772 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1167

Biowin6 (MITI Non-Linear Model): 0.1087

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.6280

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): 4.35E-022 Pa (3.26E-024 mm Hg)

Log Koa (Koawin est ): 29.883

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

Mackay model : 6.9E+015

Octanol/air (Koa) model: 1.87E+017

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 = 380.7516 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 388.3516 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 20.226 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 19.830 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]

Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 65.486 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 : 3.816E+004 L/kg (MCI method)

Log Koc: 4.582 (MCI method)

Koc : 0.229 L/kg (Kow method)

Log Koc: -0.640 (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) = -4.0634 days (HL = 8.641e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)

log Kow used: -1.82 (estimated)

Volatilization from Water:

Henry LC: 4.85E-034 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.878E+030 hours (1.199E+029 days)

Half-Life from Model Lake : 3.14E+031 hours (1.308E+030 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 6.38e-009 0.515 1000

Water 12.9 360 1000

Soil 73.3 720 1000

Sediment 13.8 3.24e+003 0

Persistence Time: 897 hr

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