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CAS Number: 97-78-9
SMILES : O=C(N(CC(=O)O)C)CCCCCCCCCCC
CHEM : Glycine, N-methyl-N-(1-oxododecyl)-
MOL FOR: C15 H29 N1 O3
MOL WT : 271.40
------------------------------ 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) = 4.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.82E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.1E-005 (Modified Grain method)
Subcooled liquid VP: 7.04E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000939 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.659
log Kow used: 4.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 108.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-010 atm-m3/mole (1.38E-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: 2.411E-008 atm-m3/mole (2.443E-003 Pa-m3/mole)
VP: 3.82E-007 mm Hg (source: MPBPVP)
WS: 5.66 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.10 (KowWin est)
Log Kaw used: -8.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.355
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0096
Biowin2 (Non-Linear Model) : 0.9870
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2081 (weeks )
Biowin4 (Primary Survey Model) : 4.3162 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7569
Biowin6 (MITI Non-Linear Model): 0.8137
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2640
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): 0.000939 Pa (7.04E-006 mm Hg)
Log Koa (Koawin est ): 12.355
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0032
Octanol/air (Koa) model: 0.556
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.103
Mackay model : 0.204
Octanol/air (Koa) model: 0.978
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.4991 E-12 cm3/molecule-sec
Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.616 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.154 (Junge-Pankow, Mackay avg)
0.978 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 178.8 L/kg (MCI method)
Log Koc: 2.252 (MCI method)
Koc : 237.8 L/kg (Kow method)
Log Koc: 2.376 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3976 days (HL = 0.4003 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.178 (BCF = 150.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.178 (BAF = 150.7)
log Kow used: 4.10 (estimated)
Volatilization from Water:
Henry LC: 1.36E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.092E+006 hours (2.955E+005 days)
Half-Life from Model Lake : 7.737E+007 hours (3.224E+006 days)
Removal In Wastewater Treatment:
Total removal: 34.83 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 34.47 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 0.00276 7.23 1000
Water 18 360 1000
Soil 81.8 720 1000
Sediment 0.158 3.24e+003 0
Persistence Time: 759 hr