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CAS Number: 37294-49-8

SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CC(=O)OCCCCCCCC(C)C

CHEM : Butanedioic acid, sulfo-, c-isodecyl ester, disodium salt

MOL FOR: C14 H24 O7 S1 Na2

MOL WT : 382.38

------------------------------ 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) = -2.53

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

Boiling Pt (deg C): 622.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 269.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.92E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 5.22E-012 (Modified Grain method)

Subcooled liquid VP: 1.92E-011 mm Hg (25 deg C, Mod-Grain method)

: 2.56E-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): 5.071e+004

log Kow used: -2.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.7157 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.82E-015 atm-m3/mole (3.87E-010 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: 3.889E-019 atm-m3/mole (3.941E-014 Pa-m3/mole)

VP: 3.92E-014 mm Hg (source: MPBPVP)

WS: 5.07E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.53 (KowWin est)

Log Kaw used: -12.806 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.276

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9417

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1487 (weeks )

Biowin4 (Primary Survey Model) : 4.1512 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5250

Biowin6 (MITI Non-Linear Model): 0.4042

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9118

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): 2.56E-009 Pa (1.92E-011 mm Hg)

Log Koa (Koawin est ): 10.276

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

Mackay model : 1.17E+003

Octanol/air (Koa) model: 0.00463

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.27

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.1330 E-12 cm3/molecule-sec

Half-Life = 0.757 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.082 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.27 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.04906 L/kg (Kow method)

Log Koc: -1.309 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec

Kb Half-Life at pH 8: 1.536 years

Kb Half-Life at pH 7: 15.360 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) = -1.8672 days (HL = 0.01358 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.813 (BCF = 6.497)

Log BAF Arnot-Gobas method (upper trophic) = 0.813 (BAF = 6.497)

log Kow used: 3.43 (estimated)

Volatilization from Water:

Henry LC: 3.82E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.997E+011 hours (1.249E+010 days)

Half-Life from Model Lake : 3.27E+012 hours (1.362E+011 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.00704 18.2 1000

Water 30.6 360 1000

Soil 69.3 720 1000

Sediment 0.0689 3.24e+003 0

Persistence Time: 639 hr

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