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CAS Number: 26635-75-6
SMILES : O=C(NCCOCCO)CCCCCCCCCCC
CHEM :
MOL FOR: C16 H33 N1 O3
MOL WT : 287.45
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 439.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.6E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.8E-008 (Modified Grain method)
Subcooled liquid VP: 1.23E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.64E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 42.5
log Kow used: 2.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 433.67 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.15E-013 atm-m3/mole (3.19E-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: 3.204E-012 atm-m3/mole (3.246E-007 Pa-m3/mole)
VP: 3.6E-010 mm Hg (source: MPBPVP)
WS: 42.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.97 (KowWin est)
Log Kaw used: -10.890 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.860
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7406
Biowin2 (Non-Linear Model) : 0.7596
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9594 (weeks )
Biowin4 (Primary Survey Model) : 4.0272 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8385
Biowin6 (MITI Non-Linear Model): 0.8852
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1103
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): 1.64E-006 Pa (1.23E-008 mm Hg)
Log Koa (Koawin est ): 13.860
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83
Octanol/air (Koa) model: 17.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.985
Mackay model : 0.993
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.6288 E-12 cm3/molecule-sec
Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.393 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.989 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 191.8 L/kg (MCI method)
Log Koc: 2.283 (MCI method)
Koc : 109.7 L/kg (Kow method)
Log Koc: 2.040 (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 = 1.624 (BCF = 42.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4245 days (HL = 0.03762 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.132 (BCF = 13.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.132 (BAF = 13.56)
log Kow used: 2.97 (estimated)
Volatilization from Water:
Henry LC: 3.15E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.151E+009 hours (1.313E+008 days)
Half-Life from Model Lake : 3.438E+010 hours (1.432E+009 days)
Removal In Wastewater Treatment:
Total removal: 5.44 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.32 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 0.000487 4.79 1000
Water 17.9 360 1000
Soil 82 720 1000
Sediment 0.165 3.24e+003 0
Persistence Time: 762 hr