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CAS Number: 544-31-0
SMILES : O=C(NCCO)CCCCCCCCCCCCCCC
CHEM : Hexadecanamide, N-(2-hydroxyethyl)-
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) = 5.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 450.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 178.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.47E-007 (Modified Grain method)
MP (exp database): 98.5 deg C
Subcooled liquid VP: 5.72E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.62E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4431
log Kow used: 5.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0247 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.30E-011 atm-m3/mole (6.38E-006 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: 9.783E-010 atm-m3/mole (9.913E-005 Pa-m3/mole)
VP: 1.1E-009 mm Hg (source: MPBPVP)
WS: 0.443 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.21 (KowWin est)
Log Kaw used: -8.589 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.799
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0823
Biowin2 (Non-Linear Model) : 0.9880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9414 (weeks )
Biowin4 (Primary Survey Model) : 4.0196 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9000
Biowin6 (MITI Non-Linear Model): 0.9347
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4195
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): 7.63E-007 Pa (5.72E-009 mm Hg)
Log Koa (Koawin est ): 13.799
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.93
Octanol/air (Koa) model: 15.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.5727 E-12 cm3/molecule-sec
Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.510 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2600 L/kg (MCI method)
Log Koc: 3.415 (MCI method)
Koc : 2344 L/kg (Kow method)
Log Koc: 3.370 (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 = 1.727 (BCF = 53.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6958 days (HL = 0.2015 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.922 (BCF = 83.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.922 (BAF = 83.6)
log Kow used: 5.21 (estimated)
Volatilization from Water:
Henry LC: 6.3E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.608E+007 hours (6.701E+005 days)
Half-Life from Model Lake : 1.755E+008 hours (7.311E+006 days)
Removal In Wastewater Treatment:
Total removal: 83.33 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.62 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 0.0264 7.02 1000
Water 16.2 360 1000
Soil 82.4 720 1000
Sediment 1.34 3.24e+003 0
Persistence Time: 770 hr