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CAS Number: 4233-96-9

SMILES : C1C(C(Oc2cc(cc(c21)O)O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O

CHEM :

MOL FOR: C22 H18 O11

MOL WT : 458.38

------------------------------ 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) = 2.56

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

Boiling Pt (deg C): 720.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 315.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.39E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 8.52E-018 (Modified Grain method)

Subcooled liquid VP: 1.18E-016 mm Hg (25 deg C, Mod-Grain method)

: 1.58E-014 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 32.77

log Kow used: 2.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.013596 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols, Poly

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

Bond Method : 1.08E-040 atm-m3/mole (1.09E-035 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: 1.176E-021 atm-m3/mole (1.192E-016 Pa-m3/mole)

VP: 6.39E-020 mm Hg (source: MPBPVP)

WS: 32.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.56 (KowWin est)

Log Kaw used: -38.355 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 40.915

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.8166

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6445 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7415 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3975

Biowin6 (MITI Non-Linear Model): 0.0910

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2099

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): 1.57E-014 Pa (1.18E-016 mm Hg)

Log Koa (Koawin est ): 40.915

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

Mackay model : 1.91E+008

Octanol/air (Koa) model: 2.02E+028

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 = 221.5207 E-12 cm3/molecule-sec

Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.579 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 9.001E+005 L/kg (MCI method)

Log Koc: 5.954 (MCI method)

Koc : 4637 L/kg (Kow method)

Log Koc: 3.666 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.589E-002 L/mol-sec

Kb Half-Life at pH 8: 1.383 years

Kb Half-Life at pH 7: 13.826 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.355 (BCF = 22.64 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -6.3343 days (HL = 4.632e-007 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.575 (BCF = 3.761)

Log BAF Arnot-Gobas method (upper trophic) = 0.575 (BAF = 3.761)

log Kow used: 2.56 (estimated)

Volatilization from Water:

Henry LC: 1.08E-040 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.161E+037 hours (4.836E+035 days)

Half-Life from Model Lake : 1.266E+038 hours (5.276E+036 days)

Removal In Wastewater Treatment:

Total removal: 3.28 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.17 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 7.42e-024 1.16 1000

Water 2.35 900 1000

Soil 44 1.8e+003 1000

Sediment 53.7 8.1e+003 0

Persistence Time: 3.74e+003 hr

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