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CAS Number: 922-80-5


CHEM : Butanedioic acid, sulfo-, 1,4-dipentyl ester, sodium salt

MOL FOR: C14 H25 O7 S1 Na1

MOL WT : 360.40

------------------------------ 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) = 1.15

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

Boiling Pt (deg C): 628.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 272.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.53E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 3.37E-012 (Modified Grain method)

Subcooled liquid VP: 1.34E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.79E-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): 49.76

log Kow used: 1.15 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 3.92e+005 mg/L (25 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.9798 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 9.18E-013 atm-m3/mole (9.30E-008 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: 2.411E-016 atm-m3/mole (2.443E-011 Pa-m3/mole)

VP: 2.53E-014 mm Hg (source: MPBPVP)

WS: 49.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.15 (KowWin est)

Log Kaw used: -10.426 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.576

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2600

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5210 (days-weeks )

Biowin4 (Primary Survey Model) : 4.5327 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7877

Biowin6 (MITI Non-Linear Model): 0.8104

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4532

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): 1.79E-009 Pa (1.34E-011 mm Hg)

Log Koa (Koawin est ): 11.576

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

Mackay model : 1.68E+003

Octanol/air (Koa) model: 0.0925

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.881

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.0565 E-12 cm3/molecule-sec

Half-Life = 0.819 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.831 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.881 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 24.42 L/kg (MCI method)

Log Koc: 1.388 (MCI method)

Koc : 26.92 L/kg (Kow method)

Log Koc: 1.430 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.139E-002 L/mol-sec

Kb Half-Life at pH 8: 156.093 days

Kb Half-Life at pH 7: 4.274 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) = -2.3281 days (HL = 0.004698 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.806 (BCF = 6.391)

Log BAF Arnot-Gobas method (upper trophic) = 0.806 (BAF = 6.391)

log Kow used: 3.30 (estimated)

Volatilization from Water:

Henry LC: 9.18E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.211E+009 hours (5.045E+007 days)

Half-Life from Model Lake : 1.321E+010 hours (5.504E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 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 0.978 19.7 1000

Water 27.5 208 1000

Soil 71.4 416 1000

Sediment 0.0723 1.87e+003 0

Persistence Time: 354 hr

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