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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