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CAS Number: 5136-44-7
SMILES : CCCCCCCCCCCCCCC1(C=C1)C(=O)NCCCCCCCCCCCCCCCCCC(=O)N
CHEM :
MOL FOR: C36 H68 N2 O2
MOL WT : 560.96
------------------------------ 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) = 12.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 713.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 312.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.3E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 5.73E-015 (Modified Grain method)
Subcooled liquid VP: 7.23E-014 mm Hg (25 deg C, Mod-Grain method)
: 9.65E-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): 5.162e-009
log Kow used: 12.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6096e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-008 atm-m3/mole (2.01E-003 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: 6.148E-009 atm-m3/mole (6.230E-004 Pa-m3/mole)
VP: 4.3E-017 mm Hg (source: MPBPVP)
WS: 5.16E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.59 (KowWin est)
Log Kaw used: -6.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.680
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8253
Biowin2 (Non-Linear Model) : 0.6333
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9373 (months )
Biowin4 (Primary Survey Model) : 3.5649 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8594
Biowin6 (MITI Non-Linear Model): 0.8121
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3985
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.64E-012 Pa (7.23E-014 mm Hg)
Log Koa (Koawin est ): 18.680
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.11E+005
Octanol/air (Koa) model: 1.17E+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 = 115.0749 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.115 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
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 : 3.562E+008 L/kg (MCI method)
Log Koc: 8.552 (MCI method)
Koc : 7.238E+007 L/kg (Kow method)
Log Koc: 7.860 (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 = 1.387 (BCF = 24.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6063 days (HL = 4.039 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8951)
Log BAF Arnot-Gobas method (upper trophic) = -0.018 (BAF = 0.9591)
log Kow used: 12.59 (estimated)
Volatilization from Water:
Henry LC: 1.99E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.969E+004 hours (2904 days)
Half-Life from Model Lake : 7.604E+005 hours (3.168E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0537 2.2 1000
Water 12.9 1.44e+003 1000
Soil 85.2 2.88e+003 1000
Sediment 1.89 1.3e+004 0
Persistence Time: 1.75e+003 hr