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CAS Number: 26248-24-8
SMILES : O([Na])S(=O)(=O)c1cc(ccc1)CCCCCCCCCCCCC
CHEM : Benzenesulfonic acid, tridecyl-, sodium salt
MOL FOR: C19 H31 O3 S1 Na1
MOL WT : 362.51
------------------------------ 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) = 3.49
Log Kow (Exper. database match) = 2.52
Exper. Ref: HAND,VC & WILLIAMS,GK (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 672.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 293.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.61E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.28E-013 (Modified Grain method)
Subcooled liquid VP: 9.21E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.23E-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): 36.66
log Kow used: 2.52 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.98e-005 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 : 8.36E-008 atm-m3/mole (8.47E-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: 1.250E-017 atm-m3/mole (1.267E-012 Pa-m3/mole)
VP: 9.61E-016 mm Hg (source: MPBPVP)
WS: 36.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (exp database)
Log Kaw used: -5.466 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.986
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5248
Biowin2 (Non-Linear Model) : 0.3931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8124 (weeks )
Biowin4 (Primary Survey Model) : 3.5786 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2424
Biowin6 (MITI Non-Linear Model): 0.1784
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1557
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): 1.23E-010 Pa (9.21E-013 mm Hg)
Log Koa (Koawin est ): 7.986
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.44E+004
Octanol/air (Koa) model: 2.38E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.0019
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.6313 E-12 cm3/molecule-sec
Half-Life = 0.607 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.280 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.0019 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.256E+004 L/kg (MCI method)
Log Koc: 4.353 (MCI method)
Koc : 208.4 L/kg (Kow method)
Log Koc: 2.319 (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) = 0.2605 days (HL = 1.822 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.849 (BCF = 705.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.862 (BAF = 728.5)
log Kow used: 5.28 (estimated)
Volatilization from Water:
Henry LC: 8.36E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.334E+004 hours (555.7 days)
Half-Life from Model Lake : 1.456E+005 hours (6069 days)
Removal In Wastewater Treatment:
Total removal: 3.16 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.05 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 0.593 14.6 1000
Water 17.5 360 1000
Soil 70.6 720 1000
Sediment 11.4 3.24e+003 0
Persistence Time: 642 hr