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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

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