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CAS Number: 117895-00-8

SMILES : CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=Cc3cc(c(cc3)O)O)CO)OCCc4cc(c(cc4)O)

O)O)OC5C(C(C(CO5)O)O)O)O)O

CHEM :

MOL FOR: C34 H44 O19

MOL WT : 756.72

------------------------------ 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) = -0.71

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

Boiling Pt (deg C): 1035.57 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 4.87E-034 (Modified Grain method)

VP (Pa, 25 deg C) : 6.5E-032 (Modified Grain method)

Subcooled liquid VP: 2.5E-030 mm Hg (25 deg C, Mod-Grain method)

: 3.33E-028 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 226.9

log Kow used: -0.71 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+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]:

HLC: 4.388E-033 atm-m3/mole (4.446E-028 Pa-m3/mole)

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

WS: 227 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) : 0.1063

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8856 (weeks )

Biowin4 (Primary Survey Model) : 3.9229 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4975

Biowin6 (MITI Non-Linear Model): 0.0002

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2800

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): 3.33E-028 Pa (2.5E-030 mm Hg)

Log Koa (): not available

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

Mackay model : 9E+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 = 282.1333 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 284.7933 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 27.296 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 27.041 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer]

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 : 1.495E+004 L/kg (MCI method)

Log Koc: 4.175 (MCI method)

Koc : 0.5857 L/kg (Kow method)

Log Koc: -0.232 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.515E-003 L/mol-sec

Kb Half-Life at pH 8: 2.579 years

Kb Half-Life at pH 7: 25.792 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) = -5.4776 days (HL = 3.33e-006 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8967)

Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8967)

log Kow used: -0.71 (estimated)

Volatilization from Water:

Henry LC: 2.14E-036 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 7.536E+032 hours (3.14E+031 days)

Half-Life from Model Lake : 8.222E+033 hours (3.426E+032 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 3.97e-005 0.879 1000

Water 14.6 360 1000

Soil 79 720 1000

Sediment 6.4 3.24e+003 0

Persistence Time: 832 hr

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