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CAS Number: 115166-32-0

SMILES : C1C0C(C3C4C(c5c(c(c(c(c5C(=O)O4)c6c(c(c(c(c6C(=O)O3)c7c(c(c(cc7C(=O)O

0)O)O)O)O)O)O)O)O)O)C8(C(C(C(O8)CO)O)O)O)OC(=O)c9cc(c(c(c9c2c(c(c(cc2

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

CHEM :

MOL FOR: C46 H34 O30

MOL WT : 1066.76

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

Water Solubility (mg/L): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -1.44

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

Boiling Pt (deg C): 1786.63 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 0 (Modified Grain method)

VP (Pa, 25 deg C) : 0 (Modified Grain method)

Subcooled liquid VP: 0 mm Hg (25 deg C, Mod-Grain method)

: 0 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.5779

log Kow used: -1.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0668e-006 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]:

not available

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) : 2.8473

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5728 (weeks-months)

Biowin4 (Primary Survey Model) : 4.2054 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9442

Biowin6 (MITI Non-Linear Model): 0.0065

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 2.5275

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Insufficient Data Available.

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 265.8613 E-12 cm3/molecule-sec

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

Half-Life = 28.967 Min

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.972 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1E+010 L/kg (MCI method)

Log Koc: 11.654 (MCI method)

Koc : 38.6 L/kg (Kow method)

Log Koc: 1.587 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -16.8529 days (HL = 1.403e-017 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)

log Kow used: -1.44 (estimated)

Volatilization from Water:

Henry LC: 2.43E-015 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 7.873E+011 hours (3.28E+010 days)

Half-Life from Model Lake : 8.589E+012 hours (3.579E+011 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.00334 0.966 1000

Water 1.55 900 1000

Soil 36.8 1.8e+003 1000

Sediment 61.6 8.1e+003 0

Persistence Time: 3.87e+003 hr

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