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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