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CAS Number: 33939-65-0

SMILES : O=C(O([Na]))COCCOCCCCCCCCCCCCCCCC

CHEM :

MOL FOR: C20 H39 O4 Na1

MOL WT : 366.52

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.60

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

Boiling Pt (deg C): 625.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 271.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.14E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 4.19E-012 (Modified Grain method)

Subcooled liquid VP: 1.6E-011 mm Hg (25 deg C, Mod-Grain method)

: 2.14E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 29.47

log Kow used: 2.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.089257 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.97E-008 atm-m3/mole (5.03E-003 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: 5.138E-016 atm-m3/mole (5.207E-011 Pa-m3/mole)

VP: 3.14E-014 mm Hg (source: MPBPVP)

WS: 29.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.60 (KowWin est)

Log Kaw used: -5.692 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.292

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0699

Biowin2 (Non-Linear Model) : 0.0019

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0834 (weeks )

Biowin4 (Primary Survey Model) : 3.9858 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7611

Biowin6 (MITI Non-Linear Model): 0.7773

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5789

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): 2.13E-009 Pa (1.6E-011 mm Hg)

Log Koa (Koawin est ): 8.292

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

Mackay model : 1.41E+003

Octanol/air (Koa) model: 4.81E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.00383

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 45.0831 E-12 cm3/molecule-sec

Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.847 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.00383 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2331 L/kg (MCI method)

Log Koc: 3.367 (MCI method)

Koc : 25.86 L/kg (Kow method)

Log Koc: 1.413 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1623 days (HL = 1.453 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.594 (BCF = 392.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.697 (BAF = 498.1)

log Kow used: 6.41 (estimated)

Volatilization from Water:

Henry LC: 4.97E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.256E+004 hours (939.8 days)

Half-Life from Model Lake : 2.462E+005 hours (1.026E+004 days)

Removal In Wastewater Treatment:

Total removal: 3.42 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.31 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 0.39 5.7 1000

Water 21.9 360 1000

Soil 76 720 1000

Sediment 1.65 3.24e+003 0

Persistence Time: 529 hr

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