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CAS Number: 137705-39-6

SMILES : COc1cc2C(=O)C(=COc2c(c1)OC3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)O)c4ccc(cc4)

O

CHEM :

MOL FOR: C25 H24 O13

MOL WT : 532.46

------------------------------ 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) = 0.66

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

Boiling Pt (deg C): 757.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 332.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.82E-024 (Modified Grain method)

VP (Pa, 25 deg C) : 1.31E-021 (Modified Grain method)

Subcooled liquid VP: 3.03E-020 mm Hg (25 deg C, Mod-Grain method)

: 4.04E-018 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1133

log Kow used: 0.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.4594e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters-acid

Phenols-acid

Vinyl/Allyl Ketones-acid

Vinyl/Allyl Ethers-acid

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

Bond Method : 2.30E-032 atm-m3/mole (2.33E-027 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: 6.072E-027 atm-m3/mole (6.153E-022 Pa-m3/mole)

VP: 9.82E-024 mm Hg (source: MPBPVP)

WS: 1.13E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.66 (KowWin est)

Log Kaw used: -30.027 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 30.687

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3881

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8581 (weeks )

Biowin4 (Primary Survey Model) : 4.3215 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1225

Biowin6 (MITI Non-Linear Model): 0.4777

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0822

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): 4.04E-018 Pa (3.03E-020 mm Hg)

Log Koa (Koawin est ): 30.687

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

Mackay model : 7.43E+011

Octanol/air (Koa) model: 1.19E+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 = 209.6366 E-12 cm3/molecule-sec

Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.612 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec

Half-Life = 0.109 Days (at 7E11 mol/cm3)

Half-Life = 2.619 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 : 10.31 L/kg (MCI method)

Log Koc: 1.013 (MCI method)

Koc : 1.038 L/kg (Kow method)

Log Koc: 0.016 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.394E+000 L/mol-sec

Kb Half-Life at pH 8: 1.487 days

Kb Half-Life at pH 7: 14.872 days

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

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) = -2.4519 days (HL = 0.003532 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.009 (BCF = 0.9793)

Log BAF Arnot-Gobas method (upper trophic) = -0.009 (BAF = 0.9793)

log Kow used: 0.66 (estimated)

Volatilization from Water:

Henry LC: 2.3E-032 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.874E+028 hours (2.447E+027 days)

Half-Life from Model Lake : 6.408E+029 hours (2.67E+028 days)

Removal In Wastewater Treatment:

Total removal: 1.86 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 4.05e-011 0.834 1000

Water 30.4 360 1000

Soil 69.5 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 642 hr

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