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CAS Number: 123597-11-5

SMILES : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(

C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O

)O)O)C

CHEM :

MOL FOR: C53 H86 O23

MOL WT : 1091.26

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) = -2.68

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

Boiling Pt (deg C): 1340.22 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 1.4E-045 (Modified Grain method)

VP (Pa, 25 deg C) : 1.87E-043 (Modified Grain method)

Subcooled liquid VP: 7.6E-042 mm Hg (25 deg C, Mod-Grain method)

: 1.01E-039 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 15.06

log Kow used: -2.68 (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

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

Bond Method : 3.25E-039 atm-m3/mole (3.30E-034 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: 9.535E-032 atm-m3/mole (9.661E-027 Pa-m3/mole)

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

WS: 15.1 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.68 (KowWin est)

Log Kaw used: -36.877 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 34.197

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.9107

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8340 (months )

Biowin4 (Primary Survey Model) : 3.3258 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1908

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.7993

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): 1.01E-039 Pa (7.6E-042 mm Hg)

Log Koa (Koawin est ): 34.197

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

Mackay model : 2.96E+033

Octanol/air (Koa) model: 3.86E+021

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 = 286.3078 E-12 cm3/molecule-sec

Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.898 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

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 : 1.431E+009 L/kg (MCI method)

Log Koc: 9.156 (MCI method)

Koc : 0.008318 L/kg (Kow method)

Log Koc: -2.080 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.657E-004 L/mol-sec

Kb Half-Life at pH 8: 82.659 years

Kb Half-Life at pH 7: 826.593 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) = -4.0930 days (HL = 8.072e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -2.68 (estimated)

Volatilization from Water:

Henry LC: 3.25E-039 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.951E+035 hours (2.48E+034 days)

Half-Life from Model Lake : 6.492E+036 hours (2.705E+035 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 0.00696 0.722 1000

Water 1.29 1.44e+003 1000

Soil 29.7 2.88e+003 1000

Sediment 69 1.3e+004 0

Persistence Time: 4.79e+003 hr

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