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CAS Number: 18836-52-7
SMILES : CCCCCC=CC=CC(=O)NCC(C)C
CHEM : (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide
MOL FOR: C14 H25 N1 O1
MOL WT : 223.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 361.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.34E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00111 (Modified Grain method)
Subcooled liquid VP: 7.15E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00954 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.513
log Kow used: 4.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 71.692 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.86E-007 atm-m3/mole (1.89E-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: 2.879E-007 atm-m3/mole (2.917E-002 Pa-m3/mole)
VP: 8.34E-006 mm Hg (source: MPBPVP)
WS: 8.51 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.20 (KowWin est)
Log Kaw used: -5.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.319
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9598
Biowin2 (Non-Linear Model) : 0.9875
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9497 (weeks )
Biowin4 (Primary Survey Model) : 4.0000 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3967
Biowin6 (MITI Non-Linear Model): 0.3065
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6182
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): 0.00953 Pa (7.15E-005 mm Hg)
Log Koa (Koawin est ): 9.319
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000315
Octanol/air (Koa) model: 0.000512
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0112
Mackay model : 0.0246
Octanol/air (Koa) model: 0.0393
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.9219 E-12 cm3/molecule-sec
Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.890 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):
0.0179 (Junge-Pankow, Mackay avg)
0.0393 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2262 L/kg (MCI method)
Log Koc: 3.355 (MCI method)
Koc : 1670 L/kg (Kow method)
Log Koc: 3.223 (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 = 2.440 (BCF = 275.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3189 days (HL = 0.4798 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.259 (BCF = 181.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.259 (BAF = 181.6)
log Kow used: 4.20 (estimated)
Volatilization from Water:
Henry LC: 1.86E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4706 hours (196.1 days)
Half-Life from Model Lake : 5.146E+004 hours (2144 days)
Removal In Wastewater Treatment:
Total removal: 39.94 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 39.54 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.204 2.19 1000
Water 23.8 360 1000
Soil 74.3 720 1000
Sediment 1.74 3.24e+003 0
Persistence Time: 481 hr