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CAS Number: 211184-48-4
SMILES : CCCCCCCCCCCC(=O)N(CCO)CC(CN(CCO)C(=O)CCCCCCCCCCC)O
CHEM :
MOL FOR: C31 H62 N2 O5
MOL WT : 542.85
------------------------------ 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) = 5.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 693.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 302.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.27E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 5.69E-019 (Modified Grain method)
Subcooled liquid VP: 5.43E-018 mm Hg (25 deg C, Mod-Grain method)
: 7.25E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003319
log Kow used: 5.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.12516 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.75E-015 atm-m3/mole (2.78E-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: 9.189E-019 atm-m3/mole (9.311E-014 Pa-m3/mole)
VP: 4.27E-021 mm Hg (source: MPBPVP)
WS: 0.00332 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.92 (KowWin est)
Log Kaw used: -12.949 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.869
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6025
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9677 (weeks )
Biowin4 (Primary Survey Model) : 4.4019 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0688
Biowin6 (MITI Non-Linear Model): 0.9396
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1861
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): 7.24E-016 Pa (5.43E-018 mm Hg)
Log Koa (Koawin est ): 18.869
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.14E+009
Octanol/air (Koa) model: 1.82E+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 = 100.6739 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.275 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 : 4.99E+004 L/kg (MCI method)
Log Koc: 4.698 (MCI method)
Koc : 1914 L/kg (Kow method)
Log Koc: 3.282 (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 = 2.200 (BCF = 158.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4879 days (HL = 0.03252 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.103 (BCF = 12.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.103 (BAF = 12.68)
log Kow used: 5.92 (estimated)
Volatilization from Water:
Henry LC: 2.75E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.96E+011 hours (2.067E+010 days)
Half-Life from Model Lake : 5.411E+012 hours (2.255E+011 days)
Removal In Wastewater Treatment:
Total removal: 91.78 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.01 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 0.173 2.55 1000
Water 16.8 360 1000
Soil 60.7 720 1000
Sediment 22.3 3.24e+003 0
Persistence Time: 619 hr