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CAS Number: 52199-86-7

SMILES : CC(=O)Oc1c(cc(cc1)CCC(=O)CC(=O)CCc2cc(c(cc2)OC(=O)C)OC)OC


MOL FOR: C25 H28 O8

MOL WT : 456.50

------------------------------ 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) = 3.81

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

Boiling Pt (deg C): 526.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 215.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.51E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 7.34E-009 (Modified Grain method)

Subcooled liquid VP: 5.83E-009 mm Hg (25 deg C, Mod-Grain method)

: 7.77E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.7625

log Kow used: 3.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.2098 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:



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

Bond Method : 1.94E-016 atm-m3/mole (1.97E-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: 4.340E-011 atm-m3/mole (4.398E-006 Pa-m3/mole)

VP: 5.51E-011 mm Hg (source: MPBPVP)

WS: 0.762 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.81 (KowWin est)

Log Kaw used: -14.101 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.911

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2654

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1599 (months )

Biowin4 (Primary Survey Model) : 3.6198 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7553

Biowin6 (MITI Non-Linear Model): 0.5962

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3044

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): 7.77E-007 Pa (5.83E-009 mm Hg)

Log Koa (Koawin est ): 17.911

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

Mackay model : 3.86

Octanol/air (Koa) model: 2E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.993

Mackay model : 0.997

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 89.7738 E-12 cm3/molecule-sec

Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.430 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.995 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 379.5 L/kg (MCI method)

Log Koc: 2.579 (MCI method)

Koc : 2537 L/kg (Kow method)

Log Koc: 3.404 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.135E+000 L/mol-sec

Kb Half-Life at pH 8: 3.757 days

Kb Half-Life at pH 7: 37.571 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.178 (BCF = 150.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0792 days (HL = 0.008334 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.677)

Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.677)

log Kow used: 3.81 (estimated)

Volatilization from Water:

Henry LC: 1.94E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.448E+012 hours (2.687E+011 days)

Half-Life from Model Lake : 7.034E+013 hours (2.931E+012 days)

Removal In Wastewater Treatment:

Total removal: 22.20 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 21.94 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 2.15e-007 2.86 1000

Water 10.9 1.44e+003 1000

Soil 88.9 2.88e+003 1000

Sediment 0.252 1.3e+004 0

Persistence Time: 2.67e+003 hr

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