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CAS Number: 14835-43-9

SMILES : CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C

)C)OC1

CHEM :

MOL FOR: C33 H54 O8

MOL WT : 578.79

------------------------------ 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) = 5.24

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

Boiling Pt (deg C): 676.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 295.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.01E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 2.68E-018 (Modified Grain method)

Subcooled liquid VP: 2.05E-017 mm Hg (25 deg C, Mod-Grain method)

: 2.73E-015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.007441

log Kow used: 5.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 334.23 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.41E-017 atm-m3/mole (1.43E-012 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: 2.057E-018 atm-m3/mole (2.084E-013 Pa-m3/mole)

VP: 2.01E-020 mm Hg (source: MPBPVP)

WS: 0.00744 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.24 (KowWin est)

Log Kaw used: -15.239 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.479

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.8343

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8890 (months )

Biowin4 (Primary Survey Model) : 3.0312 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2858

Biowin6 (MITI Non-Linear Model): 0.0003

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.7247

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): 2.73E-015 Pa (2.05E-017 mm Hg)

Log Koa (Koawin est ): 20.479

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

Mackay model : 1.1E+009

Octanol/air (Koa) model: 7.4E+007

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 = 139.4955 E-12 cm3/molecule-sec

Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.920 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 4.414E+004 L/kg (MCI method)

Log Koc: 4.645 (MCI method)

Koc : 434.7 L/kg (Kow method)

Log Koc: 2.638 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.123 (BCF = 1327 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.7985 days (HL = 62.88 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.898 (BCF = 7910)

Log BAF Arnot-Gobas method (upper trophic) = 4.806 (BAF = 6.392e+004)

log Kow used: 5.24 (estimated)

Volatilization from Water:

Henry LC: 1.41E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.99E+013 hours (4.162E+012 days)

Half-Life from Model Lake : 1.09E+015 hours (4.541E+013 days)

Removal In Wastewater Treatment:

Total removal: 83.98 percent

Total biodegradation: 0.72 percent

Total sludge adsorption: 83.26 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 0.0345 1.84 1000

Water 8.45 1.44e+003 1000

Soil 63.9 2.88e+003 1000

Sediment 27.6 1.3e+004 0

Persistence Time: 2.31e+003 hr

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