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CAS Number: 23094-69-1

SMILES : C1C2C(C(C(C(O2)OC(=O)c3cc(c(c(c3)O)O)O)O)OC(=O)c4cc(c(c(c4c5c(c(c(cc5

C(=O)O1)O)O)O)O)O)O)O

CHEM :

MOL FOR: C27 H22 O18

MOL WT : 634.46

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

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) = -0.53

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

Boiling Pt (deg C): 1044.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.61E-033 (Modified Grain method)

VP (Pa, 25 deg C) : 4.82E-031 (Modified Grain method)

Subcooled liquid VP: 1.85E-029 mm Hg (25 deg C, Mod-Grain method)

: 2.47E-027 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 80.36

log Kow used: -0.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.13414 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols, Poly

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

Bond Method : Incomplete

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: 1.039E-032 atm-m3/mole (1.053E-027 Pa-m3/mole)

VP: 1E-030 mm Hg (source: MPBPVP)

WS: 80.4 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.9804

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0364 (weeks )

Biowin4 (Primary Survey Model) : 4.2256 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8724

Biowin6 (MITI Non-Linear Model): 0.1105

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.7819

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): 2.47E-027 Pa (1.85E-029 mm Hg)

Log Koa (): not available

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

Mackay model : 1.22E+021

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 269.8123 E-12 cm3/molecule-sec

Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.542 Min

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.327E+004 L/kg (MCI method)

Log Koc: 4.636 (MCI method)

Koc : 12.27 L/kg (Kow method)

Log Koc: 1.089 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.888E-001 L/mol-sec

Kb Half-Life at pH 8: 42.499 days

Kb Half-Life at pH 7: 1.164 years

(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) = -9.5867 days (HL = 2.59e-010 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8987)

Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8987)

log Kow used: -0.53 (estimated)

Volatilization from Water:

Henry LC: 3.75E-035 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 3.932E+031 hours (1.639E+030 days)

Half-Life from Model Lake : 4.29E+032 hours (1.787E+031 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 8.58e-005 0.951 1000

Water 12.6 360 1000

Soil 72.2 720 1000

Sediment 15.2 3.24e+003 0

Persistence Time: 910 hr

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