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CAS Number: 68132-50-3
SMILES : CCCCCCCCC=CCCCCCCCC(=O)ON(H)(H)(H)(H)
CHEM : Fatty acids, tall-oil, ammonium salts
MOL FOR: C18 H37 N1 O2
MOL WT : 299.50
------------------------------ 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) = 4.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 504.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.59E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01E-006 (Modified Grain method)
MP (exp database): 71 deg C
Subcooled liquid VP: 2.06E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.75E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8852
log Kow used: 4.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0040673 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-013 atm-m3/mole (2.18E-008 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: 3.379E-009 atm-m3/mole (3.424E-004 Pa-m3/mole)
VP: 7.59E-009 mm Hg (source: MPBPVP)
WS: 0.885 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.85 (KowWin est)
Log Kaw used: -11.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.906
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7134
Biowin2 (Non-Linear Model) : 0.6455
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8357 (weeks )
Biowin4 (Primary Survey Model) : 3.6847 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5165
Biowin6 (MITI Non-Linear Model): 0.5557
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2179
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): 2.75E-006 Pa (2.06E-008 mm Hg)
Log Koa (Koawin est ): 15.906
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09
Octanol/air (Koa) model: 1.98E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.975
Mackay model : 0.989
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.5004 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 82.1004 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.723 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.982 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.337E+004 L/kg (MCI method)
Log Koc: 4.369 (MCI method)
Koc : 2391 L/kg (Kow method)
Log Koc: 3.378 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.157E+000 L/mol-sec
Kb Half-Life at pH 8: 6.931 days
Kb Half-Life at pH 7: 69.308 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = 0.0022 days (HL = 1.005 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.598 (BCF = 396.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.600 (BAF = 398)
log Kow used: 4.85 (estimated)
Volatilization from Water:
Henry LC: 2.15E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.713E+009 hours (1.964E+008 days)
Half-Life from Model Lake : 5.141E+010 hours (2.142E+009 days)
Removal In Wastewater Treatment:
Total removal: 72.39 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.75 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 8.8e-006 1.31 1000
Water 13.9 360 1000
Soil 76.8 720 1000
Sediment 9.34 3.24e+003 0
Persistence Time: 857 hr