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CAS Number: 139921-73-6

SMILES : CC(=C)c1c2c(c3c(c1)C(=O)c4c(cc5c(c4O3)C=CC(O5)(C)C)O)C(=O)C=C(C2(=O))

OC

CHEM :

MOL FOR: C26 H20 O7

MOL WT : 444.44

------------------------------ 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) = 6.21

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

Boiling Pt (deg C): 613.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 265.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.63E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 7.5E-013 (Modified Grain method)

Subcooled liquid VP: 2.44E-012 mm Hg (25 deg C, Mod-Grain method)

: 3.25E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.002368

log Kow used: 6.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.02556 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

Vinyl/Allyl Ethers

Quinones

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

Bond Method : 1.36E-016 atm-m3/mole (1.38E-011 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: 1.390E-012 atm-m3/mole (1.409E-007 Pa-m3/mole)

VP: 5.63E-015 mm Hg (source: MPBPVP)

WS: 0.00237 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.21 (KowWin est)

Log Kaw used: -14.255 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.465

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4048

Biowin2 (Non-Linear Model) : 0.0120

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8689 (months )

Biowin4 (Primary Survey Model) : 3.1706 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3159

Biowin6 (MITI Non-Linear Model): 0.0195

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3711

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): 3.25E-010 Pa (2.44E-012 mm Hg)

Log Koa (Koawin est ): 20.465

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

Mackay model : 9.22E+003

Octanol/air (Koa) model: 7.16E+007

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 = 323.6964 E-12 cm3/molecule-sec

Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.791 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 16.625000 E-17 cm3/molecule-sec

Half-Life = 0.069 Days (at 7E11 mol/cm3)

Half-Life = 1.654 Hrs

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 : 1.235E+006 L/kg (MCI method)

Log Koc: 6.092 (MCI method)

Koc : 2.466E+005 L/kg (Kow method)

Log Koc: 5.392 (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 = 3.180 (BCF = 1512 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8222 days (HL = 0.01506 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.986 (BCF = 9.685)

Log BAF Arnot-Gobas method (upper trophic) = 0.986 (BAF = 9.685)

log Kow used: 6.21 (estimated)

Volatilization from Water:

Henry LC: 1.36E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.076E+012 hours (3.782E+011 days)

Half-Life from Model Lake : 9.901E+013 hours (4.125E+012 days)

Removal In Wastewater Treatment:

Total removal: 92.87 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.10 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 0.000205 0.536 1000

Water 1.6 1.44e+003 1000

Soil 44.5 2.88e+003 1000

Sediment 53.9 1.3e+004 0

Persistence Time: 5.78e+003 hr

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