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CAS Number: 13557-75-0

SMILES : CCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O([Na])

CHEM :

MOL FOR: C18 H31 O6 Na1

MOL WT : 366.43

------------------------------ 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) = 1.10

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

Boiling Pt (deg C): 599.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 259.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.09E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 2.78E-011 (Modified Grain method)

Subcooled liquid VP: 7.56E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.01E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 562.6

log Kow used: 1.10 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4106 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters-acid

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

Bond Method : 4.68E-009 atm-m3/mole (4.74E-004 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: 1.791E-016 atm-m3/mole (1.815E-011 Pa-m3/mole)

VP: 2.09E-013 mm Hg (source: MPBPVP)

WS: 563 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.10 (KowWin est)

Log Kaw used: -6.718 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.818

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1130

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3813 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4633 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9501

Biowin6 (MITI Non-Linear Model): 0.9406

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7383

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): 1.01E-008 Pa (7.56E-011 mm Hg)

Log Koa (Koawin est ): 7.818

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

Mackay model : 298

Octanol/air (Koa) model: 1.61E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.00129

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.2357 E-12 cm3/molecule-sec

Half-Life = 0.702 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.424 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.00129 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 205.6 L/kg (MCI method)

Log Koc: 2.313 (MCI method)

Koc : 4.295 L/kg (Kow method)

Log Koc: 0.633 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.113E-001 L/mol-sec

Kb Half-Life at pH 8: 72.064 days

Kb Half-Life at pH 7: 1.973 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8586 days (HL = 0.01385 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.098 (BCF = 12.52)

Log BAF Arnot-Gobas method (upper trophic) = 1.098 (BAF = 12.52)

log Kow used: 4.91 (estimated)

Volatilization from Water:

Henry LC: 4.68E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.395E+005 hours (9978 days)

Half-Life from Model Lake : 2.613E+006 hours (1.089E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 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 1.19 16.8 1000

Water 23.8 208 1000

Soil 74.8 416 1000

Sediment 0.188 1.87e+003 0

Persistence Time: 347 hr

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