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CAS Number: 114317-57-6

SMILES : CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)

OC8C(C(C(C(O8)C)O)O)O)C)C)C

CHEM :

MOL FOR: C38 H60 O13

MOL WT : 724.89

------------------------------ 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) = 1.89

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

Boiling Pt (deg C): 868.95 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 6.12E-028 (Modified Grain method)

VP (Pa, 25 deg C) : 8.15E-026 (Modified Grain method)

Subcooled liquid VP: 3.13E-024 mm Hg (25 deg C, Mod-Grain method)

: 4.18E-022 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.5868

log Kow used: 1.89 (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:

Neutral Organics

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

Bond Method : 1.01E-025 atm-m3/mole (1.02E-020 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: 9.948E-028 atm-m3/mole (1.008E-022 Pa-m3/mole)

VP: 6.12E-028 mm Hg (source: MPBPVP)

WS: 0.587 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.89 (KowWin est)

Log Kaw used: -23.384 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 25.274

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -1.1224

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0287 (months )

Biowin4 (Primary Survey Model) : 3.1893 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3174

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.5827

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): 4.17E-022 Pa (3.13E-024 mm Hg)

Log Koa (Koawin est ): 25.274

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

Mackay model : 7.19E+015

Octanol/air (Koa) model: 4.61E+012

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 = 285.9717 E-12 cm3/molecule-sec

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

Half-Life = 26.930 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 : 1.949E+005 L/kg (MCI method)

Log Koc: 5.290 (MCI method)

Koc : 4.018 L/kg (Kow method)

Log Koc: 0.604 (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 = 0.911 (BCF = 8.153 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3993 days (HL = 2.508 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.953 (BCF = 8.973)

Log BAF Arnot-Gobas method (upper trophic) = 0.953 (BAF = 8.974)

log Kow used: 1.89 (estimated)

Volatilization from Water:

Henry LC: 1.01E-025 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.561E+022 hours (6.503E+020 days)

Half-Life from Model Lake : 1.703E+023 hours (7.094E+021 days)

Removal In Wastewater Treatment:

Total removal: 2.16 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.06 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 0.00984 0.723 1000

Water 4.28 1.44e+003 1000

Soil 44 2.88e+003 1000

Sediment 51.7 1.3e+004 0

Persistence Time: 3.31e+003 hr

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