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CAS Number: 68439-57-6

SMILES : CCCCCCCCCCCCCCCS(=O)(=O)O([Na])

CHEM : Sulfonic acids, C14-16-alkane hydroxy and C14-16-alkene, sodium salts

MOL FOR: C15 H31 O3 S1 Na1

MOL WT : 314.46

------------------------------ 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) = 2.35

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

Boiling Pt (deg C): 611.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 264.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.85E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 1.18E-011 (Modified Grain method)

Subcooled liquid VP: 3.74E-011 mm Hg (25 deg C, Mod-Grain method)

: 4.99E-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): 100

log Kow used: 2.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0080769 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.68E-007 atm-m3/mole (6.77E-002 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: 3.662E-016 atm-m3/mole (3.710E-011 Pa-m3/mole)

VP: 8.85E-014 mm Hg (source: MPBPVP)

WS: 100 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.35 (KowWin est)

Log Kaw used: -4.564 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.914

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8251

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0438 (weeks )

Biowin4 (Primary Survey Model) : 3.8720 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5342

Biowin6 (MITI Non-Linear Model): 0.5286

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8026

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): 4.99E-009 Pa (3.74E-011 mm Hg)

Log Koa (Koawin est ): 6.914

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

Mackay model : 602

Octanol/air (Koa) model: 2.01E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.000161

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.4215 E-12 cm3/molecule-sec

Half-Life = 0.551 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.609 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.000161 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2104 L/kg (MCI method)

Log Koc: 3.323 (MCI method)

Koc : 167.9 L/kg (Kow method)

Log Koc: 2.225 (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) = -0.2881 days (HL = 0.5151 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.310 (BCF = 204.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.311 (BAF = 204.5)

log Kow used: 4.49 (estimated)

Volatilization from Water:

Henry LC: 6.68E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1556 hours (64.84 days)

Half-Life from Model Lake : 1.712E+004 hours (713.5 days)

Removal In Wastewater Treatment:

Total removal: 2.77 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.63 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.63 13.2 1000

Water 20.5 360 1000

Soil 77.5 720 1000

Sediment 1.4 3.24e+003 0

Persistence Time: 574 hr

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