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CAS Number: 27208-80-6

SMILES : O(c2cc(O)cc(C=Cc1ccc(O)cc1)c2)C3OC(C(O)C(O)C3O)CO

CHEM :

MOL FOR: C20 H22 O8

MOL WT : 390.39

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.07

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

Boiling Pt (deg C): 617.79 (Adapted Stein & Brown method)

Melting Pt (deg C): 267.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.68E-018 (Modified Grain method)

VP (Pa, 25 deg C) : 6.23E-016 (Modified Grain method)

Subcooled liquid VP: 2.16E-015 mm Hg (25 deg C, Mod-Grain method)

: 2.87E-013 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1616

log Kow used: 1.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 2.86E-025 atm-m3/mole (2.90E-020 Pa-m3/mole)

Group Method: 2.68E-033 atm-m3/mole (2.72E-028 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: 1.488E-021 atm-m3/mole (1.507E-016 Pa-m3/mole)

VP: 4.68E-018 mm Hg (source: MPBPVP)

WS: 1.62E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.07 (KowWin est)

Log Kaw used: -22.932 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 24.002

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2128

Biowin2 (Non-Linear Model) : 0.9291

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0223 (weeks )

Biowin4 (Primary Survey Model) : 3.9491 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7020

Biowin6 (MITI Non-Linear Model): 0.1353

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8575

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): 2.88E-013 Pa (2.16E-015 mm Hg)

Log Koa (Koawin est ): 24.002

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

Mackay model : 1.04E+007

Octanol/air (Koa) model: 2.47E+011

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 = 318.7158 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 326.3158 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 24.163 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 23.600 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 : 1543 L/kg (MCI method)

Log Koc: 3.188 (MCI method)

Koc : 9.842 L/kg (Kow method)

Log Koc: 0.993 (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 = 0.120 (BCF = 1.318 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1984 days (HL = 0.006333 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.059 (BCF = 1.145)

Log BAF Arnot-Gobas method (upper trophic) = 0.059 (BAF = 1.145)

log Kow used: 1.07 (estimated)

Volatilization from Water:

Henry LC: 2.86E-025 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.045E+021 hours (1.685E+020 days)

Half-Life from Model Lake : 4.413E+022 hours (1.839E+021 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 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 3.8e-009 0.588 1000

Water 16.1 360 1000

Soil 83.1 720 1000

Sediment 0.833 3.24e+003 0

Persistence Time: 786 hr

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