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CAS Num: 068425-47-8
SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM : Amides, soya, N,N-bis(hydroxyethyl)
MOL FOR: C22 H45 N1 O3
MOL WT : 371.61
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 500.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.78E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.04E-010 (Modified Grain method)
Subcooled liquid VP: 5.9E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.86E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04793
log Kow used: 5.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.48065 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-011 atm-m3/mole (1.20E-006 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: 7.937E-012 atm-m3/mole (8.042E-007 Pa-m3/mole)
VP: 7.78E-013 mm Hg (source: MPBPVP)
WS: 0.0479 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.83 (KowWin est)
Log Kaw used: -9.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.147
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2067
Biowin2 (Non-Linear Model) : 0.9890
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9420 (weeks )
Biowin4 (Primary Survey Model) : 4.0450 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0442
Biowin6 (MITI Non-Linear Model): 0.9645
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6562
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.87E-009 Pa (5.9E-011 mm Hg)
Log Koa (Koawin est ): 15.147
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 381
Octanol/air (Koa) model: 344
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 = 57.7698 E-12 cm3/molecule-sec
Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.222 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 : 1448 L/kg (MCI method)
Log Koc: 3.161 (MCI method)
Koc : 1904 L/kg (Kow method)
Log Koc: 3.280 (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 v3.00):
Log BCF from regression-based method = 2.140 (BCF = 138.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6531 days (HL = 0.2223 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.922 (BCF = 83.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.923 (BAF = 83.72)
log Kow used: 5.83 (estimated)
Volatilization from Water:
Henry LC: 1.18E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.565E+007 hours (3.985E+006 days)
Half-Life from Model Lake : 1.043E+009 hours (4.348E+007 days)
Removal In Wastewater Treatment:
Total removal: 91.27 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.51 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 0.306 4.44 1000
Water 22.1 360 1000
Soil 76.5 720 1000
Sediment 1.05 3.24e+003 0
Persistence Time: 528 hr