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CAS Number: 52558-73-3
SMILES : O=C(N(CC(=O)O)C)CCCCCCCCCCCCC
CHEM : Glycine, N-methyl-N-(1-oxotetradecyl)-
MOL FOR: C17 H33 N1 O3
MOL WT : 299.46
------------------------------ 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) = 5.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.95E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 9.26E-006 (Modified Grain method)
Subcooled liquid VP: 1.91E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000254 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5655
log Kow used: 5.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.098 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.40E-010 atm-m3/mole (2.43E-005 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: 4.843E-008 atm-m3/mole (4.907E-003 Pa-m3/mole)
VP: 6.95E-008 mm Hg (source: MPBPVP)
WS: 0.566 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.08 (KowWin est)
Log Kaw used: -8.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.088
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9963
Biowin2 (Non-Linear Model) : 0.9808
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1461 (weeks )
Biowin4 (Primary Survey Model) : 4.2758 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7723
Biowin6 (MITI Non-Linear Model): 0.8210
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3160
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): 0.000255 Pa (1.91E-006 mm Hg)
Log Koa (Koawin est ): 13.088
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0118
Octanol/air (Koa) model: 3.01
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.298
Mackay model : 0.485
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.3252 E-12 cm3/molecule-sec
Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.349 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.392 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 593.8 L/kg (MCI method)
Log Koc: 2.774 (MCI method)
Koc : 828.4 L/kg (Kow method)
Log Koc: 2.918 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1193 days (HL = 0.7599 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.487 (BCF = 306.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.489 (BAF = 308)
log Kow used: 5.08 (estimated)
Volatilization from Water:
Henry LC: 2.4E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.222E+006 hours (1.759E+005 days)
Half-Life from Model Lake : 4.605E+007 hours (1.919E+006 days)
Removal In Wastewater Treatment:
Total removal: 80.08 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 79.39 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 0.00639 6.7 1000
Water 16.7 360 1000
Soil 83 720 1000
Sediment 0.375 3.24e+003 0
Persistence Time: 773 hr