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CAS Number: 78910-33-5
SMILES : CCCCCC=CC=CC(=O)N1CCCC1
CHEM : (2E,4E)-1-pyrrolidin-1-yldeca-2,4-dien-1-one
MOL FOR: C14 H23 N1 O1
MOL WT : 221.35
------------------------------ 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) = 3.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 333.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.76E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0103 (Modified Grain method)
Subcooled liquid VP: 0.000322 mm Hg (25 deg C, Mod-Grain method)
: 0.0429 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.33
log Kow used: 3.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 116.12 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-007 atm-m3/mole (1.38E-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: 1.384E-006 atm-m3/mole (1.402E-001 Pa-m3/mole)
VP: 7.76E-005 mm Hg (source: MPBPVP)
WS: 16.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.88 (KowWin est)
Log Kaw used: -5.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.135
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9607
Biowin2 (Non-Linear Model) : 0.9879
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9542 (weeks )
Biowin4 (Primary Survey Model) : 4.0029 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4820
Biowin6 (MITI Non-Linear Model): 0.4549
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7993
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): 0.0429 Pa (0.000322 mm Hg)
Log Koa (Koawin est ): 9.135
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.99E-005
Octanol/air (Koa) model: 0.000335
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00252
Mackay model : 0.00556
Octanol/air (Koa) model: 0.0261
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.8287 E-12 cm3/molecule-sec
Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.649 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):
0.00404 (Junge-Pankow, Mackay avg)
0.0261 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1718 L/kg (MCI method)
Log Koc: 3.235 (MCI method)
Koc : 1057 L/kg (Kow method)
Log Koc: 3.024 (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 = 2.229 (BCF = 169.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3499 days (HL = 0.4468 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.186 (BCF = 153.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.186 (BAF = 153.3)
log Kow used: 3.88 (estimated)
Volatilization from Water:
Henry LC: 1.36E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6406 hours (266.9 days)
Half-Life from Model Lake : 7.001E+004 hours (2917 days)
Removal In Wastewater Treatment:
Total removal: 24.91 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.62 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 0.186 2.02 1000
Water 23.8 360 1000
Soil 74.6 720 1000
Sediment 1.36 3.24e+003 0
Persistence Time: 482 hr