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CAS Number: 140147-67-7

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

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

CHEM :

MOL FOR: C36 H48 O19

MOL WT : 784.77

------------------------------ 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) = -0.10

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

Boiling Pt (deg C): 1013.20 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 3.28E-033 (Modified Grain method)

VP (Pa, 25 deg C) : 4.37E-031 (Modified Grain method)

Subcooled liquid VP: 1.68E-029 mm Hg (25 deg C, Mod-Grain method)

: 2.24E-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): 11.65

log Kow used: -0.10 (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 : 4.62E-042 atm-m3/mole (4.68E-037 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: 8.863E-032 atm-m3/mole (8.981E-027 Pa-m3/mole)

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

WS: 11.7 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.10 (KowWin est)

Log Kaw used: -39.724 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 39.624

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1252

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5946 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9573 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6769

Biowin6 (MITI Non-Linear Model): 0.0005

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3154

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): 2.24E-027 Pa (1.68E-029 mm Hg)

Log Koa (Koawin est ): 39.624

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

Mackay model : 1.34E+021

Octanol/air (Koa) model: 1.03E+027

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 = 303.6681 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 306.3281 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 25.360 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 25.140 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)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3721 L/kg (MCI method)

Log Koc: 3.571 (MCI method)

Koc : 0.7643 L/kg (Kow method)

Log Koc: -0.117 (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) = -4.0651 days (HL = 8.608e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9082)

Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9082)

log Kow used: -0.10 (estimated)

Volatilization from Water:

Henry LC: 4.62E-042 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.55E+038 hours (1.479E+037 days)

Half-Life from Model Lake : 3.873E+039 hours (1.614E+038 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 5.62e-012 0.819 1000

Water 11 900 1000

Soil 86.7 1.8e+003 1000

Sediment 2.35 8.1e+003 0

Persistence Time: 1.88e+003 hr

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