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CAS Number: 22688-78-4

SMILES : O=C2C(OC1OC(C(=O)O)C(O)C(O)C1O)=C(Oc3cc(O)cc(O)c23)c4ccc(O)cc4

CHEM :

MOL FOR: C21 H18 O12

MOL WT : 462.37

------------------------------ 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) = 0.68

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

Boiling Pt (deg C): 741.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 325.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.47E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 5.97E-021 (Modified Grain method)

Subcooled liquid VP: 1.11E-019 mm Hg (25 deg C, Mod-Grain method)

: 1.48E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3101

log Kow used: 0.68 (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:

Vinyl/Allyl Ketones-acid

Vinyl/Allyl Ethers-acid

Phenols, Poly -acid

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

Bond Method : 6.61E-031 atm-m3/mole (6.69E-026 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: 8.770E-027 atm-m3/mole (8.886E-022 Pa-m3/mole)

VP: 4.47E-023 mm Hg (source: MPBPVP)

WS: 3.1E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.68 (KowWin est)

Log Kaw used: -28.568 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 29.248

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8678

Biowin2 (Non-Linear Model) : 0.1303

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0931 (weeks )

Biowin4 (Primary Survey Model) : 4.1091 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6213

Biowin6 (MITI Non-Linear Model): 0.0394

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5596

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): 1.48E-017 Pa (1.11E-019 mm Hg)

Log Koa (Koawin est ): 29.248

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

Mackay model : 2.03E+011

Octanol/air (Koa) model: 4.35E+016

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 = 301.8781 E-12 cm3/molecule-sec

Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.511 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec

Half-Life = 0.022 Days (at 7E11 mol/cm3)

Half-Life = 31.433 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 : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 1.905 L/kg (Kow method)

Log Koc: 0.280 (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) = -2.7297 days (HL = 0.001863 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.008 (BCF = 0.982)

Log BAF Arnot-Gobas method (upper trophic) = -0.008 (BAF = 0.982)

log Kow used: 0.68 (estimated)

Volatilization from Water:

Henry LC: 6.61E-031 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.905E+027 hours (7.936E+025 days)

Half-Life from Model Lake : 2.078E+028 hours (8.657E+026 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 3.03e-010 0.324 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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