This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 5896-55-9
SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CCCCCCCCCCCCCC
CHEM : Hexadecanoic acid, 2-sulfo-, disodium salt
MOL FOR: C16 H30 O5 S1 Na2
MOL WT : 380.45
------------------------------ 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) = -0.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 643.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 279.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.4E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12E-012 (Modified Grain method)
Subcooled liquid VP: 5.44E-012 mm Hg (25 deg C, Mod-Grain method)
: 7.25E-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): 383.9
log Kow used: -0.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.037517 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 : 4.99E-012 atm-m3/mole (5.05E-007 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: 1.095E-017 atm-m3/mole (1.110E-012 Pa-m3/mole)
VP: 8.4E-015 mm Hg (source: MPBPVP)
WS: 384 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.03 (KowWin est)
Log Kaw used: -9.690 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.660
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8768
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3111 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1940 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4844
Biowin6 (MITI Non-Linear Model): 0.3657
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7976
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): 7.25E-010 Pa (5.44E-012 mm Hg)
Log Koa (Koawin est ): 9.660
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.14E+003
Octanol/air (Koa) model: 0.00112
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.0824
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.0124 E-12 cm3/molecule-sec
Half-Life = 0.563 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.751 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.0824 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 246.8 L/kg (MCI method)
Log Koc: 2.392 (MCI method)
Koc : 1.378 L/kg (Kow method)
Log Koc: 0.139 (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) = -0.2330 days (HL = 0.5847 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.324 (BCF = 210.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.330 (BAF = 213.9)
log Kow used: 5.92 (estimated)
Volatilization from Water:
Henry LC: 4.99E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.289E+008 hours (9.536E+006 days)
Half-Life from Model Lake : 2.497E+009 hours (1.04E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.05 13.5 1000
Water 24 208 1000
Soil 74.7 416 1000
Sediment 0.214 1.87e+003 0
Persistence Time: 341 hr