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CAS Number: 57817-89-7

SMILES : CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O

)O)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O

CHEM :

MOL FOR: C38 H60 O18

MOL WT : 804.89

------------------------------ 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) = -2.59

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

Boiling Pt (deg C): 1035.19 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 5.03E-034 (Modified Grain method)

VP (Pa, 25 deg C) : 6.71E-032 (Modified Grain method)

Subcooled liquid VP: 2.58E-030 mm Hg (25 deg C, Mod-Grain method)

: 3.44E-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): 1125

log Kow used: -2.59 (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

Vinyl/Allyl Ethers

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

Bond Method : 5.32E-032 atm-m3/mole (5.39E-027 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: 9.414E-034 atm-m3/mole (9.539E-029 Pa-m3/mole)

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

WS: 1.13E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.59 (KowWin est)

Log Kaw used: -29.663 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 27.073

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.1880

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4285 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6769 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.2622

Biowin6 (MITI Non-Linear Model): 0.0078

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7925

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): 3.44E-028 Pa (2.58E-030 mm Hg)

Log Koa (Koawin est ): 27.073

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

Mackay model : 8.72E+021

Octanol/air (Koa) model: 2.9E+014

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 = 278.2726 E-12 cm3/molecule-sec

Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.675 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 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 : 1.12E+006 L/kg (MCI method)

Log Koc: 6.049 (MCI method)

Koc : 0.01416 L/kg (Kow method)

Log Koc: -1.849 (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) = -4.3702 days (HL = 4.264e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)

log Kow used: -2.59 (estimated)

Volatilization from Water:

Henry LC: 5.32E-032 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.122E+028 hours (1.301E+027 days)

Half-Life from Model Lake : 3.406E+029 hours (1.419E+028 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 0.0133 0.889 1000

Water 2.62 900 1000

Soil 31.9 1.8e+003 1000

Sediment 65.4 8.1e+003 0

Persistence Time: 2.91e+003 hr

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