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CAS Number: 1002-89-7
SMILES : N(H)(H)(H)(H)OC(=O)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, ammonium salt
MOL FOR: C18 H39 N1 O2
MOL WT : 301.52
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 501.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 213.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.54E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.38E-006 (Modified Grain method)
MP (exp database): 22 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5645
log Kow used: 5.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0018509 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.45E-013 atm-m3/mole (2.48E-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: 1.785E-008 atm-m3/mole (1.809E-003 Pa-m3/mole)
VP: 2.54E-008 mm Hg (source: MPBPVP)
WS: 0.565 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.07 (KowWin est)
Log Kaw used: -10.999 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.069
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7124
Biowin2 (Non-Linear Model) : 0.6390
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8312 (weeks )
Biowin4 (Primary Survey Model) : 3.6818 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5969
Biowin6 (MITI Non-Linear Model): 0.7246
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4169
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): 3.39E-006 Pa (2.54E-008 mm Hg)
Log Koa (Koawin est ): 16.069
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.886
Octanol/air (Koa) model: 2.88E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.97
Mackay model : 0.986
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.4549 E-12 cm3/molecule-sec
Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.982 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.978 (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 : 3164 L/kg (Kow method)
Log Koc: 3.500 (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 v3.00):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0862 days (HL = 0.8199 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.519 (BCF = 330.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.521 (BAF = 331.6)
log Kow used: 5.07 (estimated)
Volatilization from Water:
Henry LC: 2.45E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.15E+009 hours (1.729E+008 days)
Half-Life from Model Lake : 4.527E+010 hours (1.886E+009 days)
Removal In Wastewater Treatment:
Total removal: 79.80 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 79.11 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 5.8e-006 12 1000
Water 13.9 360 1000
Soil 76.8 720 1000
Sediment 9.32 3.24e+003 0
Persistence Time: 857 hr