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CAS Number: 138551-27-6

SMILES : CCCCCC(CCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3(=O))C)O)O)O

CHEM :

MOL FOR: C37 H66 O7

MOL WT : 622.93

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 8.43

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

Boiling Pt (deg C): 734.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 322.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.8E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 1.17E-020 (Modified Grain method)

Subcooled liquid VP: 1.97E-019 mm Hg (25 deg C, Mod-Grain method)

: 2.63E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.216e-006

log Kow used: 8.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00020355 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 6.08E-014 atm-m3/mole (6.16E-009 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: 9.996E-018 atm-m3/mole (1.013E-012 Pa-m3/mole)

VP: 8.8E-023 mm Hg (source: MPBPVP)

WS: 7.22E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.43 (KowWin est)

Log Kaw used: -11.605 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.035

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5151

Biowin2 (Non-Linear Model) : 0.0317

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7237 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8159 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6734

Biowin6 (MITI Non-Linear Model): 0.1741

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0808

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): 2.63E-017 Pa (1.97E-019 mm Hg)

Log Koa (Koawin est ): 20.035

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

Mackay model : 1.14E+011

Octanol/air (Koa) model: 2.66E+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 = 141.1572 E-12 cm3/molecule-sec

Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.909 Hrs

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 : 1.155E+006 L/kg (MCI method)

Log Koc: 6.063 (MCI method)

Koc : 3.298E+004 L/kg (Kow method)

Log Koc: 4.518 (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 = 2.828 (BCF = 672.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5547 days (HL = 0.2788 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.467 (BCF = 2.929)

Log BAF Arnot-Gobas method (upper trophic) = 0.510 (BAF = 3.233)

log Kow used: 8.43 (estimated)

Volatilization from Water:

Henry LC: 6.08E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.403E+010 hours (1.001E+009 days)

Half-Life from Model Lake : 2.622E+011 hours (1.092E+010 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.0323 1.22 1000

Water 8.89 900 1000

Soil 53.2 1.8e+003 1000

Sediment 37.9 8.1e+003 0

Persistence Time: 1.7e+003 hr

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