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CAS Number: 5324-84-5
SMILES : CCCCCCCCS(O([Na]))(=O)=O
CHEM : 1-Octanesulfonic acid, sodium salt
MOL FOR: C8 H17 O3 S1 Na1
MOL WT : 216.27
------------------------------ 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) = -1.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 530.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.25E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.33E-009 (Modified Grain method)
Subcooled liquid VP: 4.73E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.3E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.078e+005
log Kow used: -1.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31.902 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.19E-008 atm-m3/mole (9.31E-003 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: 3.005E-017 atm-m3/mole (3.044E-012 Pa-m3/mole)
VP: 3.25E-011 mm Hg (source: MPBPVP)
WS: 3.08E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.09 (KowWin est)
Log Kaw used: -5.425 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.335
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8718
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2607 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0136 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4804
Biowin6 (MITI Non-Linear Model): 0.4857
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6207
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): 6.31E-007 Pa (4.73E-009 mm Hg)
Log Koa (Koawin est ): 4.335
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.76
Octanol/air (Koa) model: 5.31E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 4.25E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.5302 E-12 cm3/molecule-sec
Half-Life = 1.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.468 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
4.25E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.52 L/kg (MCI method)
Log Koc: 1.499 (MCI method)
Koc : 2.1 L/kg (Kow method)
Log Koc: 0.322 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2622 days (HL = 0.05468 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.230 (BCF = 1.699)
Log BAF Arnot-Gobas method (upper trophic) = 0.230 (BAF = 1.699)
log Kow used: 1.06 (estimated)
Volatilization from Water:
Henry LC: 9.19E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9371 hours (390.4 days)
Half-Life from Model Lake : 1.023E+005 hours (4264 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.51 26.9 1000
Water 27.3 208 1000
Soil 71.1 416 1000
Sediment 0.0784 1.87e+003 0
Persistence Time: 344 hr