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CAS Number: 36287-24-8
SMILES : C1CCN(C1)C2=CCCC2(=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) = 1.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0148 (Modified Grain method)
VP (Pa, 25 deg C) : 1.98 (Modified Grain method)
Subcooled liquid VP: 0.0282 mm Hg (25 deg C, Mod-Grain method)
: 3.75 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.27e+004
log Kow used: 1.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 61553 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 : 2.90E-007 atm-m3/mole (2.94E-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: 9.005E-008 atm-m3/mole (9.124E-003 Pa-m3/mole)
VP: 0.0148 mm Hg (source: MPBPVP)
WS: 3.27E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (KowWin est)
Log Kaw used: -4.926 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.526
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4771
Biowin2 (Non-Linear Model) : 0.1401
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5877 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3194 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4197
Biowin6 (MITI Non-Linear Model): 0.4018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4243
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): 3.76 Pa (0.0282 mm Hg)
Log Koa (Koawin est ): 6.526
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.98E-007
Octanol/air (Koa) model: 8.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.88E-005
Mackay model : 6.38E-005
Octanol/air (Koa) model: 6.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.2930 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.978 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
4.63E-005 (Junge-Pankow, Mackay avg)
6.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.21 L/kg (MCI method)
Log Koc: 1.636 (MCI method)
Koc : 87.17 L/kg (Kow method)
Log Koc: 1.940 (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 = 0.724 (BCF = 5.297 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7191 days (HL = 0.0191 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.381 (BCF = 2.404)
Log BAF Arnot-Gobas method (upper trophic) = 0.381 (BAF = 2.404)
log Kow used: 1.60 (estimated)
Volatilization from Water:
Henry LC: 2.9E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2484 hours (103.5 days)
Half-Life from Model Lake : 2.72E+004 hours (1133 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.108 1.81 1000
Water 30.5 900 1000
Soil 69.3 1.8e+003 1000
Sediment 0.121 8.1e+003 0
Persistence Time: 813 hr