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CAS Number: 156127-36-5

SMILES : CC(=CCc1c(cc(c2c1OC(CC2(=O))c3c(cc(cc3OC)OC)OC)O)O)C

CHEM :

MOL FOR: C23 H26 O7

MOL WT : 414.46

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 5.69

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

Boiling Pt (deg C): 555.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 238.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.77E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 9.02E-012 (Modified Grain method)

Subcooled liquid VP: 1.36E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.82E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1313

log Kow used: 5.69 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.8257 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 2.07E-016 atm-m3/mole (2.10E-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: 2.812E-013 atm-m3/mole (2.849E-008 Pa-m3/mole)

VP: 6.77E-014 mm Hg (source: MPBPVP)

WS: 0.131 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.69 (KowWin est)

Log Kaw used: -14.072 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.762

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3710

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0662 (months )

Biowin4 (Primary Survey Model) : 3.5469 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4934

Biowin6 (MITI Non-Linear Model): 0.1858

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3513

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): 1.81E-009 Pa (1.36E-011 mm Hg)

Log Koa (Koawin est ): 19.762

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

Mackay model : 1.65E+003

Octanol/air (Koa) model: 1.42E+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 = 337.8890 E-12 cm3/molecule-sec

Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.792 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 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 : 2.361E+005 L/kg (MCI method)

Log Koc: 5.373 (MCI method)

Koc : 5.171E+004 L/kg (Kow method)

Log Koc: 4.714 (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 = 2.835 (BCF = 684.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0142 days (HL = 0.09679 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.583 (BCF = 38.3)

Log BAF Arnot-Gobas method (upper trophic) = 1.583 (BAF = 38.31)

log Kow used: 5.69 (estimated)

Volatilization from Water:

Henry LC: 2.07E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.758E+012 hours (2.399E+011 days)

Half-Life from Model Lake : 6.282E+013 hours (2.617E+012 days)

Removal In Wastewater Treatment:

Total removal: 90.25 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 89.50 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 6e-005 0.347 1000

Water 3.08 1.44e+003 1000

Soil 54.6 2.88e+003 1000

Sediment 42.3 1.3e+004 0

Persistence Time: 4.78e+003 hr

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