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CAS Number: 81978-77-0
SMILES : C1CCNC2=C(C1)CCC2(=O)
CHEM :
MOL FOR: C9 H13 N1 O1
MOL WT : 151.21
------------------------------ 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) = 1.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 271.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00318 (Modified Grain method)
VP (Pa, 25 deg C) : 0.424 (Modified Grain method)
Subcooled liquid VP: 0.00857 mm Hg (25 deg C, Mod-Grain method)
: 1.14 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.689e+004
log Kow used: 1.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 91333 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.07E-007 atm-m3/mole (2.10E-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: 3.746E-008 atm-m3/mole (3.796E-003 Pa-m3/mole)
VP: 0.00318 mm Hg (source: MPBPVP)
WS: 1.69E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (KowWin est)
Log Kaw used: -5.072 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.012
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8362
Biowin2 (Non-Linear Model) : 0.8203
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8670 (weeks )
Biowin4 (Primary Survey Model) : 3.6506 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5317
Biowin6 (MITI Non-Linear Model): 0.5321
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0986
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): 1.14 Pa (0.00857 mm Hg)
Log Koa (Koawin est ): 7.012
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.63E-006
Octanol/air (Koa) model: 2.52E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.48E-005
Mackay model : 0.00021
Octanol/air (Koa) model: 0.000202
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.9417 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.917 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):
0.000152 (Junge-Pankow, Mackay avg)
0.000202 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.53 L/kg (MCI method)
Log Koc: 1.848 (MCI method)
Koc : 141.3 L/kg (Kow method)
Log Koc: 2.150 (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 = 0.946 (BCF = 8.827 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1227 days (HL = 1.327 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.994 (BCF = 9.853)
Log BAF Arnot-Gobas method (upper trophic) = 0.994 (BAF = 9.853)
log Kow used: 1.94 (estimated)
Volatilization from Water:
Henry LC: 2.07E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3479 hours (145 days)
Half-Life from Model Lake : 3.806E+004 hours (1586 days)
Removal In Wastewater Treatment:
Total removal: 2.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.10 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 0.133 1.23 1000
Water 29.3 360 1000
Soil 70.5 720 1000
Sediment 0.138 3.24e+003 0
Persistence Time: 435 hr