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CAS Number: 143378-76-1
SMILES : CCCCCCCCCCCCCCCCOCC(CN(CCO)C(=O)CCCCCCCCC)O
CHEM :
MOL FOR: C31 H63 N1 O4
MOL WT : 513.85
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 8.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 606.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 262.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.77E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 7.69E-015 (Modified Grain method)
Subcooled liquid VP: 2.27E-014 mm Hg (25 deg C, Mod-Grain method)
: 3.03E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.403e-005
log Kow used: 8.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00030779 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-012 atm-m3/mole (1.35E-007 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: 2.781E-012 atm-m3/mole (2.817E-007 Pa-m3/mole)
VP: 5.77E-017 mm Hg (source: MPBPVP)
WS: 1.4E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.92 (KowWin est)
Log Kaw used: -10.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.181
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9000
Biowin2 (Non-Linear Model) : 0.7103
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9174 (weeks )
Biowin4 (Primary Survey Model) : 4.0991 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9182
Biowin6 (MITI Non-Linear Model): 0.8822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0178
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): 3.03E-012 Pa (2.27E-014 mm Hg)
Log Koa (Koawin est ): 19.181
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E+005
Octanol/air (Koa) model: 3.72E+006
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 = 89.0263 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.442 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 : 6.925E+004 L/kg (MCI method)
Log Koc: 4.840 (MCI method)
Koc : 7.91E+004 L/kg (Kow method)
Log Koc: 4.898 (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 = 2.586 (BCF = 385.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1659 days (HL = 1.465 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.639 (BCF = 4.355)
Log BAF Arnot-Gobas method (upper trophic) = 1.285 (BAF = 19.27)
log Kow used: 8.92 (estimated)
Volatilization from Water:
Henry LC: 1.34E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.904E+008 hours (4.127E+007 days)
Half-Life from Model Lake : 1.08E+010 hours (4.502E+008 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.237 2.88 1000
Water 22.9 360 1000
Soil 75.8 720 1000
Sediment 1.1 3.24e+003 0
Persistence Time: 501 hr