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CAS Number: 14937-32-7

SMILES : c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4

cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O

CHEM :

MOL FOR: C41 H32 O26

MOL WT : 940.70

------------------------------ 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) = 1.44

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

Boiling Pt (deg C): 1293.83 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 3.47E-039 (Modified Grain method)

VP (Pa, 25 deg C) : 4.62E-037 (Modified Grain method)

Subcooled liquid VP: 1.78E-035 mm Hg (25 deg C, Mod-Grain method)

: 2.37E-033 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1885

log Kow used: 1.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.407e-007 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: 6.566E-030 atm-m3/mole (6.653E-025 Pa-m3/mole)

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

WS: 0.189 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) : 2.5604

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6584 (weeks-months)

Biowin4 (Primary Survey Model) : 4.2210 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7909

Biowin6 (MITI Non-Linear Model): 0.0148

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.9179

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): 2.37E-033 Pa (1.78E-035 mm Hg)

Log Koa (): not available

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

Mackay model : 1.26E+027

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 = 259.2192 E-12 cm3/molecule-sec

Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 29.709 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 : 1E+010 L/kg (MCI method)

Log Koc: 12.077 (MCI method)

Koc : 1.006E+004 L/kg (Kow method)

Log Koc: 4.003 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.397E-001 L/mol-sec

Kb Half-Life at pH 8: 23.617 days

Kb Half-Life at pH 7: 236.168 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.614 (BCF = 4.113 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -13.8128 days (HL = 1.539e-014 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.151 (BCF = 1.415)

Log BAF Arnot-Gobas method (upper trophic) = 0.151 (BAF = 1.415)

log Kow used: 1.44 (estimated)

Volatilization from Water:

Henry LC: 2.28E-038 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 7.881E+034 hours (3.284E+033 days)

Half-Life from Model Lake : 8.598E+035 hours (3.582E+034 days)

Removal In Wastewater Treatment:

Total removal: 1.96 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 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 0.00646 0.99 1000

Water 1.61 900 1000

Soil 34.4 1.8e+003 1000

Sediment 64 8.1e+003 0

Persistence Time: 3.65e+003 hr

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