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CAS Number: 54533-29-8
SMILES : O=C(N(CCCC1)C1)C(=CC)C
CHEM : Piperidine, 1-(2-methyl-1-oxo-2-butenyl)-
MOL FOR: C10 H17 N1 O1
MOL WT : 167.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 268.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0072 (Modified Grain method)
VP (Pa, 25 deg C) : 0.96 (Modified Grain method)
Subcooled liquid VP: 0.0102 mm Hg (25 deg C, Mod-Grain method)
: 1.35 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 853.4
log Kow used: 2.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14736 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.20E-008 atm-m3/mole (7.30E-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: 1.857E-006 atm-m3/mole (1.881E-001 Pa-m3/mole)
VP: 0.0072 mm Hg (source: MPBPVP)
WS: 853 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.19 (KowWin est)
Log Kaw used: -5.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.721
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8781
Biowin2 (Non-Linear Model) : 0.9653
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7754 (weeks )
Biowin4 (Primary Survey Model) : 3.8119 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4468
Biowin6 (MITI Non-Linear Model): 0.4584
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5645
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): 1.36 Pa (0.0102 mm Hg)
Log Koa (Koawin est ): 7.721
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-006
Octanol/air (Koa) model: 1.29E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.97E-005
Mackay model : 0.000176
Octanol/air (Koa) model: 0.00103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.3465 E-12 cm3/molecule-sec
Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.163 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.000128 (Junge-Pankow, Mackay avg)
0.00103 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 139.9 L/kg (MCI method)
Log Koc: 2.146 (MCI method)
Koc : 122.8 L/kg (Kow method)
Log Koc: 2.089 (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 = 1.112 (BCF = 12.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8177 days (HL = 0.1522 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.58)
log Kow used: 2.19 (estimated)
Volatilization from Water:
Henry LC: 7.2E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.052E+004 hours (438.2 days)
Half-Life from Model Lake : 1.148E+005 hours (4785 days)
Removal In Wastewater Treatment:
Total removal: 2.47 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.37 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 0.181 2 1000
Water 26.1 360 1000
Soil 73.6 720 1000
Sediment 0.192 3.24e+003 0
Persistence Time: 472 hr