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CAS Number: 119793-28-1

SMILES : CCCCCCCCCCC(COCC(=O)O([Na]))O

CHEM :

MOL FOR: C14 H27 O4 Na1

MOL WT : 282.36

------------------------------ 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) = -0.63

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

Boiling Pt (deg C): 576.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 248.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.05E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 4.07E-013 (Modified Grain method)

Subcooled liquid VP: 8.12E-013 mm Hg (25 deg C, Mod-Grain method)

: 1.08E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.721e+005

log Kow used: -0.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 248.09 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 3.76E-011 atm-m3/mole (3.81E-006 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: 6.584E-021 atm-m3/mole (6.672E-016 Pa-m3/mole)

VP: 3.05E-015 mm Hg (source: MPBPVP)

WS: 1.72E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.63 (KowWin est)

Log Kaw used: -8.813 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.183

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6161

Biowin2 (Non-Linear Model) : 0.3744

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4380 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2464 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7746

Biowin6 (MITI Non-Linear Model): 0.8435

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6211

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): 1.08E-010 Pa (8.12E-013 mm Hg)

Log Koa (Koawin est ): 8.183

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

Mackay model : 2.77E+004

Octanol/air (Koa) model: 3.74E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.00298

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.8071 E-12 cm3/molecule-sec

Half-Life = 0.336 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.035 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.00298 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 20.04 L/kg (MCI method)

Log Koc: 1.302 (MCI method)

Koc : 0.2019 L/kg (Kow method)

Log Koc: -0.695 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0130 days (HL = 0.09706 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.510 (BCF = 32.35)

Log BAF Arnot-Gobas method (upper trophic) = 1.510 (BAF = 32.35)

log Kow used: 3.19 (estimated)

Volatilization from Water:

Henry LC: 3.76E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.617E+007 hours (1.09E+006 days)

Half-Life from Model Lake : 2.854E+008 hours (1.189E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.881 8.07 1000

Water 31.2 208 1000

Soil 67.8 416 1000

Sediment 0.0771 1.87e+003 0

Persistence Time: 301 hr

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