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CAS Number: 26597-36-4
SMILES : CCCCCCCCCCCCCCCCCCCCCCN(CL)(C)(C)CCCCCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C46 H96 CL1 N1
MOL WT : 698.74
------------------------------ 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) = 16.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 813.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.77E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 3.7E-018 (Modified Grain method)
Subcooled liquid VP: 1.42E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.89E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.235e-013
log Kow used: 16.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.9874e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.15E-007 atm-m3/mole (6.23E-002 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: 7.872E-008 atm-m3/mole (7.977E-003 Pa-m3/mole)
VP: 2.77E-020 mm Hg (source: MPBPVP)
WS: 3.23E-013 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.44 (KowWin est)
Log Kaw used: -4.600 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.040
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6318
Biowin2 (Non-Linear Model) : 0.0382
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2517 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3778 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7012
Biowin6 (MITI Non-Linear Model): 0.6738
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5362
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): 1.89E-014 Pa (1.42E-016 mm Hg)
Log Koa (Koawin est ): 21.040
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E+008
Octanol/air (Koa) model: 2.69E+008
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 = 80.2257 E-12 cm3/molecule-sec
Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.600 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 : 1E+010 L/kg (MCI method)
Log Koc: 11.941 (MCI method)
Koc : 8.539E+009 L/kg (Kow method)
Log Koc: 9.931 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.7897 days (HL = 6162 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = 0.015 (BAF = 1.036)
log Kow used: 16.44 (estimated)
Volatilization from Water:
Henry LC: 6.15E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2519 hours (105 days)
Half-Life from Model Lake : 2.77E+004 hours (1154 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 0.113 3.2 1000
Water 16.6 900 1000
Soil 83.3 1.8e+003 1000
Sediment 0.0072 8.1e+003 0
Persistence Time: 1.15e+003 hr