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CAS Number: 548-04-9

SMILES : c72c3c4c8c6c(O)cc(c8c5c3c(c(O)cc5O)C(=O)c7c(O)cc(C)c2c1c(C)cc(O)c(c14

)C6(=O))O

CHEM :

MOL FOR: C30 H16 O8

MOL WT : 504.46

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

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) = 8.78

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

Boiling Pt (deg C): 868.27 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 4.75E-025 (Modified Grain method)

VP (Pa, 25 deg C) : 6.33E-023 (Modified Grain method)

Subcooled liquid VP: 2.43E-021 mm Hg (25 deg C, Mod-Grain method)

: 3.24E-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): 6.262e-006

log Kow used: 8.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.3185e-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 : 4.97E-025 atm-m3/mole (5.03E-020 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: 5.035E-020 atm-m3/mole (5.102E-015 Pa-m3/mole)

VP: 4.75E-025 mm Hg (source: MPBPVP)

WS: 6.26E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.78 (KowWin est)

Log Kaw used: -22.692 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 31.472

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6679

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4287 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.4743 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0520

Biowin6 (MITI Non-Linear Model): 0.0018

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5886

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): 3.24E-019 Pa (2.43E-021 mm Hg)

Log Koa (Koawin est ): 31.472

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

Mackay model : 9.26E+012

Octanol/air (Koa) model: 7.28E+018

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 = 201.1120 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.638 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 1.466E+007 L/kg (MCI method)

Log Koc: 7.166 (MCI method)

Koc : 1.492E+007 L/kg (Kow method)

Log Koc: 7.174 (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 = 2.666 (BCF = 463.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -5.5992 days (HL = 2.517e-006 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.007 (BCF = 0.9835)

Log BAF Arnot-Gobas method (upper trophic) = -0.007 (BAF = 0.9837)

log Kow used: 8.78 (estimated)

Volatilization from Water:

Henry LC: 4.97E-025 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.646E+021 hours (1.102E+020 days)

Half-Life from Model Lake : 2.886E+022 hours (1.203E+021 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.000542 1.28 1000

Water 1.13 4.32e+003 1000

Soil 58.4 8.64e+003 1000

Sediment 40.5 3.89e+004 0

Persistence Time: 1.28e+004 hr

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