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CAS Number: 124172-53-8
SMILES : CC1(CC(CC(N1)(C)C)N(CCCCCCN(C(=O))C2CC(NC(C2)(C)C)(C)C)C(=O))C
CHEM :
MOL FOR: C26 H50 N4 O2
MOL WT : 450.71
------------------------------ 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) = 2.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 550.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.37E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 9.82E-010 (Modified Grain method)
Subcooled liquid VP: 1.4E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.87E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 49.68
log Kow used: 2.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4314.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-016 atm-m3/mole (2.57E-011 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: 8.798E-014 atm-m3/mole (8.914E-009 Pa-m3/mole)
VP: 7.37E-012 mm Hg (source: MPBPVP)
WS: 49.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.90 (KowWin est)
Log Kaw used: -13.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.885
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5252
Biowin2 (Non-Linear Model) : 0.0641
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2951 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0811 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3651
Biowin6 (MITI Non-Linear Model): 0.0138
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1638
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): 1.87E-007 Pa (1.4E-009 mm Hg)
Log Koa (Koawin est ): 16.885
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 16.1
Octanol/air (Koa) model: 1.88E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 244.6022 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2182 L/kg (MCI method)
Log Koc: 3.339 (MCI method)
Koc : 78.76 L/kg (Kow method)
Log Koc: 1.896 (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 = 1.583 (BCF = 38.32 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8546 days (HL = 0.1398 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.528 (BCF = 33.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.528 (BAF = 33.7)
log Kow used: 2.90 (estimated)
Volatilization from Water:
Henry LC: 2.53E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.913E+012 hours (2.047E+011 days)
Half-Life from Model Lake : 5.36E+013 hours (2.233E+012 days)
Removal In Wastewater Treatment:
Total removal: 4.92 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.81 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 4.37e-007 1.05 1000
Water 4.39 4.32e+003 1000
Soil 94.7 8.64e+003 1000
Sediment 0.895 3.89e+004 0
Persistence Time: 7.86e+003 hr