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CAS Number: 38517-23-6
SMILES : [Na]OC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC
CHEM : L-Glutamic acid, N-(1-oxooctadecyl)-, monosodium salt
MOL FOR: C23 H42 N1 O5 Na1
MOL WT : 435.58
------------------------------ 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) = 3.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 796.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.15E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.09E-017 (Modified Grain method)
Subcooled liquid VP: 4.18E-016 mm Hg (25 deg C, Mod-Grain method)
: 5.57E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.486
log Kow used: 3.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.10514 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.46E-015 atm-m3/mole (4.52E-010 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: 1.340E-020 atm-m3/mole (1.358E-015 Pa-m3/mole)
VP: 8.15E-020 mm Hg (source: MPBPVP)
WS: 3.49 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.19 (KowWin est)
Log Kaw used: -12.739 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.929
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0146
Biowin2 (Non-Linear Model) : 0.9506
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2585 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4966 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8099
Biowin6 (MITI Non-Linear Model): 0.8008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5464
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): 5.57E-014 Pa (4.18E-016 mm Hg)
Log Koa (Koawin est ): 15.929
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.38E+007
Octanol/air (Koa) model: 2.08E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.1545 E-12 cm3/molecule-sec
Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.196 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.038E+005 L/kg (MCI method)
Log Koc: 5.016 (MCI method)
Koc : 78.46 L/kg (Kow method)
Log Koc: 1.895 (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) = -0.3751 days (HL = 0.4216 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.066 (BCF = 116.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.076 (BAF = 119)
log Kow used: 6.41 (estimated)
Volatilization from Water:
Henry LC: 4.46E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.74E+011 hours (1.142E+010 days)
Half-Life from Model Lake : 2.989E+012 hours (1.245E+011 days)
Removal In Wastewater Treatment:
Total removal: 7.67 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.53 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 0.534 6.39 1000
Water 16.3 208 1000
Soil 56.3 416 1000
Sediment 26.8 1.87e+003 0
Persistence Time: 420 hr