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CAS Number: 27177-77-1

SMILES : O=S(=O)(c1ccc(cc1)CCCCCCCCCCCC)O(K)

CHEM : Benzenesulfonic acid, dodecyl-, potassium salt

MOL FOR: C18 H29 O3 S1 K1

MOL WT : 364.59

------------------------------ 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) = 3.00

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

Boiling Pt (deg C): 660.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 287.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.29E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 3.05E-013 (Modified Grain method)

Subcooled liquid VP: 1.87E-012 mm Hg (25 deg C, Mod-Grain method)

: 2.5E-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): 13.93

log Kow used: 3.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00027638 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 : Incomplete

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: 7.886E-017 atm-m3/mole (7.991E-012 Pa-m3/mole)

VP: 2.29E-015 mm Hg (source: MPBPVP)

WS: 13.9 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5314

Biowin2 (Non-Linear Model) : 0.4415

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8434 (weeks )

Biowin4 (Primary Survey Model) : 3.5988 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2347

Biowin6 (MITI Non-Linear Model): 0.1749

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1817

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): 2.49E-010 Pa (1.87E-012 mm Hg)

Log Koa (): not available

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

Mackay model : 1.2E+004

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.2182 E-12 cm3/molecule-sec

Half-Life = 0.660 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.914 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.238E+004 L/kg (MCI method)

Log Koc: 4.093 (MCI method)

Koc : 384.1 L/kg (Kow method)

Log Koc: 2.584 (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) = 0.1213 days (HL = 1.322 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.704 (BCF = 506)

Log BAF Arnot-Gobas method (upper trophic) = 2.707 (BAF = 508.9)

log Kow used: 4.78 (estimated)

Volatilization from Water:

Henry LC: 7.89E-017 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.418E+013 hours (5.906E+011 days)

Half-Life from Model Lake : 1.546E+014 hours (6.443E+012 days)

Removal In Wastewater Treatment:

Total removal: 5.69 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.57 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 0.00129 15.8 1000

Water 14.8 360 1000

Soil 79.8 720 1000

Sediment 5.43 3.24e+003 0

Persistence Time: 824 hr

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