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CAS Number: 110-25-8
SMILES : O=C(N(CC(=O)O)C)CCCCCCCC=CCCCCCCCC
CHEM : Glycine, N-methyl-N-(1-oxo-9-octadecenyl)-, (Z)-
MOL FOR: C21 H39 N1 O3
MOL WT : 353.55
------------------------------ 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) = 6.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 476.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.73E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.31E-007 (Modified Grain method)
Subcooled liquid VP: 1.09E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.46E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.008645
log Kow used: 6.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.18755 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.55E-010 atm-m3/mole (6.64E-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: 9.309E-008 atm-m3/mole (9.433E-003 Pa-m3/mole)
VP: 1.73E-009 mm Hg (source: MPBPVP)
WS: 0.00864 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.83 (KowWin est)
Log Kaw used: -7.572 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.402
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9705
Biowin2 (Non-Linear Model) : 0.9595
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0266 (weeks )
Biowin4 (Primary Survey Model) : 4.1977 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7226
Biowin6 (MITI Non-Linear Model): 0.7064
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2209
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): 1.45E-005 Pa (1.09E-007 mm Hg)
Log Koa (Koawin est ): 14.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.206
Octanol/air (Koa) model: 61.9
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.882
Mackay model : 0.943
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.0228 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 104.6228 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.323 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.227 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):
0.912 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6550 L/kg (MCI method)
Log Koc: 3.816 (MCI method)
Koc : 7696 L/kg (Kow method)
Log Koc: 3.886 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5258 days (HL = 3.355 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.750 (BCF = 562.3)
Log BAF Arnot-Gobas method (upper trophic) = 3.371 (BAF = 2349)
log Kow used: 6.83 (estimated)
Volatilization from Water:
Henry LC: 6.55E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.681E+006 hours (7.003E+004 days)
Half-Life from Model Lake : 1.834E+007 hours (7.64E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.75 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.98 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 0.0589 1.18 1000
Water 19.7 360 1000
Soil 77.4 720 1000
Sediment 2.93 3.24e+003 0
Persistence Time: 595 hr