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CAS Number: 608514-56-3
SMILES : O=C(C=CCCC=CCC)NCC
CHEM : ethyl (E,Z)-2,6-nonadienamide
MOL FOR: C11 H19 N1 O1
MOL WT : 181.28
------------------------------ 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) = 2.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 332.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.97E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00796 (Modified Grain method)
Subcooled liquid VP: 0.000335 mm Hg (25 deg C, Mod-Grain method)
: 0.0447 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 219.4
log Kow used: 2.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1417.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.77E-008 atm-m3/mole (9.90E-003 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: 6.490E-008 atm-m3/mole (6.576E-003 Pa-m3/mole)
VP: 5.97E-005 mm Hg (source: MPBPVP)
WS: 219 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.80 (KowWin est)
Log Kaw used: -5.399 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.199
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9798
Biowin2 (Non-Linear Model) : 0.9931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0427 (weeks )
Biowin4 (Primary Survey Model) : 4.0607 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5227
Biowin6 (MITI Non-Linear Model): 0.5123
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3988
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): 0.0447 Pa (0.000335 mm Hg)
Log Koa (Koawin est ): 8.199
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.72E-005
Octanol/air (Koa) model: 3.88E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00242
Mackay model : 0.00534
Octanol/air (Koa) model: 0.0031
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.0356 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 99.2956 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.442 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.293 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00388 (Junge-Pankow, Mackay avg)
0.0031 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 444.4 L/kg (MCI method)
Log Koc: 2.648 (MCI method)
Koc : 280.7 L/kg (Kow method)
Log Koc: 2.448 (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 = 1.516 (BCF = 32.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7193 days (HL = 0.1908 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.550 (BCF = 35.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.550 (BAF = 35.45)
log Kow used: 2.80 (estimated)
Volatilization from Water:
Henry LC: 9.77E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8070 hours (336.2 days)
Half-Life from Model Lake : 8.815E+004 hours (3673 days)
Removal In Wastewater Treatment:
Total removal: 4.31 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.20 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 0.115 1.19 1000
Water 24.9 360 1000
Soil 74.5 720 1000
Sediment 0.445 3.24e+003 0
Persistence Time: 470 hr