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CAS Num: 000408-35-5
SMILES : CCCCCCCCCCCCCCCC(=O)O[Na]
CHEM : Hexadecanoic acid, sodium salt
MOL FOR: C16 H31 O2 Na1
MOL WT : 278.41
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 554.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.38E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.84E-010 (Modified Grain method)
MP (exp database): 286.5 deg C
Subcooled liquid VP: 1.1E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.46E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 33.32
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.026923 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.90E-005 atm-m3/mole (2.94E+000 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: 1.517E-014 atm-m3/mole (1.537E-009 Pa-m3/mole)
VP: 1.38E-012 mm Hg (source: MPBPVP)
WS: 33.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -2.926 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.076
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8066
Biowin2 (Non-Linear Model) : 0.8646
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2954 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1324 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8227
Biowin6 (MITI Non-Linear Model): 0.9080
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9894
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): 1.47E-007 Pa (1.1E-009 mm Hg)
Log Koa (Koawin est ): 6.076
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 20.5
Octanol/air (Koa) model: 2.92E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 2.34E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.6288 E-12 cm3/molecule-sec
Half-Life = 0.574 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.890 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
2.34E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3522 L/kg (MCI method)
Log Koc: 3.547 (MCI method)
Koc : 79.08 L/kg (Kow method)
Log Koc: 1.898 (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 v3.00):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5705 days (HL = 3.719 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.565 (BCF = 367.4)
Log BAF Arnot-Gobas method (upper trophic) = 3.477 (BAF = 3000)
log Kow used: 7.17 (expkow database)
Volatilization from Water:
Henry LC: 2.9E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 35.39 hours (1.475 days)
Half-Life from Model Lake : 526 hours (21.92 days)
Removal In Wastewater Treatment:
Total removal: 8.60 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.99 percent
Total to Air: 1.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.13 13.8 1000
Water 21.6 208 1000
Soil 75.8 416 1000
Sediment 1.54 1.87e+003 0
Persistence Time: 347 hr