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CAS Number: 55349-01-4

SMILES : O=C(NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC)CCCCCCCCCCC(O)CCCCCC

CHEM : Octadecanamide, N,N'-1,6-hexanediylbis 12-hydroxy-

MOL FOR: C42 H84 N2 O4

MOL WT : 681.15

------------------------------ 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) = 13.28

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 847.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.05E-026 (Modified Grain method)

VP (Pa, 25 deg C) : 4.07E-024 (Modified Grain method)

Subcooled liquid VP: 1.56E-022 mm Hg (25 deg C, Mod-Grain method)

: 2.08E-020 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2.153e-010

log Kow used: 13.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.8115e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.20E-013 atm-m3/mole (6.28E-008 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: 1.270E-016 atm-m3/mole (1.286E-011 Pa-m3/mole)

VP: 3.05E-026 mm Hg (source: MPBPVP)

WS: 2.15E-010 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 13.28 (KowWin est)

Log Kaw used: -10.596 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 23.876

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3779

Biowin2 (Non-Linear Model) : 0.9905

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5021 (weeks-months)

Biowin4 (Primary Survey Model) : 4.0729 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9397

Biowin6 (MITI Non-Linear Model): 0.8747

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2248

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): 2.08E-020 Pa (1.56E-022 mm Hg)

Log Koa (Koawin est ): 23.876

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.44E+014

Octanol/air (Koa) model: 1.85E+011

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 = 94.1271 E-12 cm3/molecule-sec

Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.364 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 : 5.348E+007 L/kg (MCI method)

Log Koc: 7.728 (MCI method)

Koc : 2.492E+007 L/kg (Kow method)

Log Koc: 7.397 (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 = 1.049 (BCF = 11.19 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5296 days (HL = 3.385 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)

Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9013)

log Kow used: 13.28 (estimated)

Volatilization from Water:

Henry LC: 6.2E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.465E+009 hours (1.027E+008 days)

Half-Life from Model Lake : 2.689E+010 hours (1.12E+009 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 0.0997 2.73 1000

Water 16.7 900 1000

Soil 83.1 1.8e+003 1000

Sediment 0.0561 8.1e+003 0

Persistence Time: 1.14e+003 hr

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