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CAS Number: 117137-69-6
SMILES : CCCCCCCC=CC=CC(=O)N1CCCC1
CHEM :
MOL FOR: C16 H27 N1 O1
MOL WT : 249.40
------------------------------ 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) = 4.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 357.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.38E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00184 (Modified Grain method)
Subcooled liquid VP: 8.86E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0118 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.667
log Kow used: 4.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.033 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.39E-007 atm-m3/mole (2.42E-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: 2.717E-006 atm-m3/mole (2.753E-001 Pa-m3/mole)
VP: 1.38E-005 mm Hg (source: MPBPVP)
WS: 1.67 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.87 (KowWin est)
Log Kaw used: -5.010 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.880
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9474
Biowin2 (Non-Linear Model) : 0.9821
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8922 (weeks )
Biowin4 (Primary Survey Model) : 3.9624 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4974
Biowin6 (MITI Non-Linear Model): 0.4671
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7473
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): 0.0118 Pa (8.86E-005 mm Hg)
Log Koa (Koawin est ): 9.880
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000254
Octanol/air (Koa) model: 0.00186
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00909
Mackay model : 0.0199
Octanol/air (Koa) model: 0.13
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.6548 E-12 cm3/molecule-sec
Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.591 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.0145 (Junge-Pankow, Mackay avg)
0.13 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5705 L/kg (MCI method)
Log Koc: 3.756 (MCI method)
Koc : 3728 L/kg (Kow method)
Log Koc: 3.571 (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 = 2.877 (BCF = 754.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0716 days (HL = 0.848 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.529 (BCF = 338.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.531 (BAF = 339.3)
log Kow used: 4.87 (estimated)
Volatilization from Water:
Henry LC: 2.39E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3870 hours (161.3 days)
Half-Life from Model Lake : 4.235E+004 hours (1765 days)
Removal In Wastewater Treatment:
Total removal: 73.16 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 72.51 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 0.184 1.98 1000
Water 23.1 360 1000
Soil 72.7 720 1000
Sediment 4.02 3.24e+003 0
Persistence Time: 488 hr