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CAS Number: 65725-11-3

SMILES : CC1=C2C(C3C(C(C1)OC(=O)Cc4ccc(cc4)O)C(=C)C(=O)O3)C(=CC2(=O))CO

CHEM :

MOL FOR: C23 H22 O7

MOL WT : 410.43

------------------------------ 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) = 1.09

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

Boiling Pt (deg C): 593.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 256.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.84E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 9.12E-014 (Modified Grain method)

Subcooled liquid VP: 2.3E-013 mm Hg (25 deg C, Mod-Grain method)

: 3.06E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3777

log Kow used: 1.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 158.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Esters

Phenols

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

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

Bond Method : 2.13E-020 atm-m3/mole (2.16E-015 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: 9.780E-020 atm-m3/mole (9.909E-015 Pa-m3/mole)

VP: 6.84E-016 mm Hg (source: MPBPVP)

WS: 3.78E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.09 (KowWin est)

Log Kaw used: -18.060 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.150

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2366

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6916 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7919 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6368

Biowin6 (MITI Non-Linear Model): 0.1831

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2615

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): 3.07E-011 Pa (2.3E-013 mm Hg)

Log Koa (Koawin est ): 19.150

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

Mackay model : 9.78E+004

Octanol/air (Koa) model: 3.47E+006

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 = 137.5071 E-12 cm3/molecule-sec

Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.933 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 56.590622 E-17 cm3/molecule-sec

Half-Life = 0.020 Days (at 7E11 mol/cm3)

Half-Life = 29.161 Min

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 : 820.9 L/kg (MCI method)

Log Koc: 2.914 (MCI method)

Koc : 22.28 L/kg (Kow method)

Log Koc: 1.348 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.703E-003 L/mol-sec

Kb Half-Life at pH 8: 4.670 years

Kb Half-Life at pH 7: 46.697 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.133 (BCF = 1.359 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.6493 days (HL = 0.002243 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.063 (BCF = 1.156)

Log BAF Arnot-Gobas method (upper trophic) = 0.063 (BAF = 1.156)

log Kow used: 1.09 (estimated)

Volatilization from Water:

Henry LC: 2.13E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.569E+016 hours (2.32E+015 days)

Half-Life from Model Lake : 6.075E+017 hours (2.531E+016 days)

Removal In Wastewater Treatment:

Total removal: 1.90 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 1.08e-006 0.386 1000

Water 12 900 1000

Soil 87.5 1.8e+003 1000

Sediment 0.544 8.1e+003 0

Persistence Time: 1.82e+003 hr

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