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CAS Number: 164991-85-9

SMILES : CCCCCC(CCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3=CC(OC3(=O))C)O)O)O

CHEM :

MOL FOR: C35 H62 O7

MOL WT : 594.88

------------------------------ 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) = 7.45

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

Boiling Pt (deg C): 711.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 311.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.88E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 1.05E-019 (Modified Grain method)

Subcooled liquid VP: 1.28E-018 mm Hg (25 deg C, Mod-Grain method)

: 1.71E-016 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.609e-005

log Kow used: 7.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0023052 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 : 3.45E-014 atm-m3/mole (3.49E-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: 8.106E-018 atm-m3/mole (8.214E-013 Pa-m3/mole)

VP: 7.88E-022 mm Hg (source: MPBPVP)

WS: 7.61E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.45 (KowWin est)

Log Kaw used: -11.851 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.301

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5284

Biowin2 (Non-Linear Model) : 0.0465

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7857 (weeks )

Biowin4 (Primary Survey Model) : 3.8564 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6581

Biowin6 (MITI Non-Linear Model): 0.1672

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0288

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.71E-016 Pa (1.28E-018 mm Hg)

Log Koa (Koawin est ): 19.301

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

Mackay model : 1.76E+010

Octanol/air (Koa) model: 4.91E+006

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 = 138.3311 E-12 cm3/molecule-sec

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

Half-Life = 0.928 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 : 3.478E+005 L/kg (MCI method)

Log Koc: 5.541 (MCI method)

Koc : 9468 L/kg (Kow method)

Log Koc: 3.976 (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 = 3.309 (BCF = 2038 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8331 days (HL = 0.1469 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.994 (BCF = 9.868)

Log BAF Arnot-Gobas method (upper trophic) = 1.002 (BAF = 10.04)

log Kow used: 7.45 (estimated)

Volatilization from Water:

Henry LC: 3.45E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.139E+010 hours (1.725E+009 days)

Half-Life from Model Lake : 4.515E+011 hours (1.881E+010 days)

Removal In Wastewater Treatment:

Total removal: 93.97 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.19 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 0.0726 1.24 1000

Water 11.7 360 1000

Soil 47.3 720 1000

Sediment 41 3.24e+003 0

Persistence Time: 766 hr

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