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CAS Number: 5896-55-9


CHEM : Hexadecanoic acid, 2-sulfo-, disodium salt

MOL FOR: C16 H30 O5 S1 Na2

MOL WT : 380.45

------------------------------ 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) = -0.03

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

Boiling Pt (deg C): 643.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 279.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.4E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 1.12E-012 (Modified Grain method)

Subcooled liquid VP: 5.44E-012 mm Hg (25 deg C, Mod-Grain method)

: 7.25E-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): 383.9

log Kow used: -0.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.037517 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 : 4.99E-012 atm-m3/mole (5.05E-007 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: 1.095E-017 atm-m3/mole (1.110E-012 Pa-m3/mole)

VP: 8.4E-015 mm Hg (source: MPBPVP)

WS: 384 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.03 (KowWin est)

Log Kaw used: -9.690 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.660

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8768

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3111 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1940 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4844

Biowin6 (MITI Non-Linear Model): 0.3657

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7976

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 7.25E-010 Pa (5.44E-012 mm Hg)

Log Koa (Koawin est ): 9.660

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

Mackay model : 4.14E+003

Octanol/air (Koa) model: 0.00112

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.0824

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.0124 E-12 cm3/molecule-sec

Half-Life = 0.563 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.751 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.0824 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 246.8 L/kg (MCI method)

Log Koc: 2.392 (MCI method)

Koc : 1.378 L/kg (Kow method)

Log Koc: 0.139 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2330 days (HL = 0.5847 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.324 (BCF = 210.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.330 (BAF = 213.9)

log Kow used: 5.92 (estimated)

Volatilization from Water:

Henry LC: 4.99E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.289E+008 hours (9.536E+006 days)

Half-Life from Model Lake : 2.497E+009 hours (1.04E+008 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 1.05 13.5 1000

Water 24 208 1000

Soil 74.7 416 1000

Sediment 0.214 1.87e+003 0

Persistence Time: 341 hr

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