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CAS Number: 62726-18-5
SMILES : CCCCCCCCCCCC=CCCCCC=CC=CC(=O)NCC(C)C
CHEM :
MOL FOR: C26 H47 N1 O1
MOL WT : 389.67
------------------------------ 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) = 9.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 504.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.85E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.8E-008 (Modified Grain method)
Subcooled liquid VP: 2.17E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.9E-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): 1.294e-005
log Kow used: 9.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.9486e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.91E-006 atm-m3/mole (4.97E-001 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: 1.129E-005 atm-m3/mole (1.144E+000 Pa-m3/mole)
VP: 2.85E-010 mm Hg (source: MPBPVP)
WS: 1.29E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.88 (KowWin est)
Log Kaw used: -3.697 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.577
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8806
Biowin2 (Non-Linear Model) : 0.8819
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5822 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7600 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4084
Biowin6 (MITI Non-Linear Model): 0.2200
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5054
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): 2.89E-006 Pa (2.17E-008 mm Hg)
Log Koa (Koawin est ): 13.577
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04
Octanol/air (Koa) model: 9.27
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.974
Mackay model : 0.988
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 137.9240 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 145.5240 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.931 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.264999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.264999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.981 (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 : 3.036E+006 L/kg (MCI method)
Log Koc: 6.482 (MCI method)
Koc : 2.314E+006 L/kg (Kow method)
Log Koc: 6.364 (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 = 2.116 (BCF = 130.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4393 days (HL = 27.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.884 (BCF = 7.65)
Log BAF Arnot-Gobas method (upper trophic) = 3.661 (BAF = 4577)
log Kow used: 9.88 (estimated)
Volatilization from Water:
Henry LC: 4.91E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 237.4 hours (9.892 days)
Half-Life from Model Lake : 2755 hours (114.8 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 0.0329 0.832 1000
Water 15.8 900 1000
Soil 76.7 1.8e+003 1000
Sediment 7.45 8.1e+003 0
Persistence Time: 1.16e+003 hr