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CAS Number: 1314926-27-6
SMILES : CC(=O)C1=CCCN1
CHEM :
MOL FOR: C6 H9 N1 O1
MOL WT : 111.14
------------------------------ 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) = 0.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 190.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.569 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 75.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.942e+005
log Kow used: 0.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.7454e+005 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 : 1.70E-007 atm-m3/mole (1.72E-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: 2.111E-007 atm-m3/mole (2.139E-002 Pa-m3/mole)
VP: 0.569 mm Hg (source: MPBPVP)
WS: 3.94E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.52 (KowWin est)
Log Kaw used: -5.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.678
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8553
Biowin2 (Non-Linear Model) : 0.8897
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9555 (weeks )
Biowin4 (Primary Survey Model) : 3.7084 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5786
Biowin6 (MITI Non-Linear Model): 0.5955
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2284
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): 69.1 Pa (0.518 mm Hg)
Log Koa (Koawin est ): 5.678
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.34E-008
Octanol/air (Koa) model: 1.17E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.57E-006
Mackay model : 3.47E-006
Octanol/air (Koa) model: 9.36E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.6010 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.091 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec
Half-Life = 0.373 Days (at 7E11 mol/cm3)
Half-Life = 8.955 Hrs
Fraction sorbed to airborne particulates (phi):
2.52E-006 (Junge-Pankow, Mackay avg)
9.36E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.68 L/kg (MCI method)
Log Koc: 1.029 (MCI method)
Koc : 23.16 L/kg (Kow method)
Log Koc: 1.365 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8988 days (HL = 0.1262 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.075 (BCF = 1.188)
Log BAF Arnot-Gobas method (upper trophic) = 0.075 (BAF = 1.188)
log Kow used: 0.52 (estimated)
Volatilization from Water:
Henry LC: 1.7E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3632 hours (151.3 days)
Half-Life from Model Lake : 3.971E+004 hours (1655 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.217 1.75 1000
Water 39.1 360 1000
Soil 60.6 720 1000
Sediment 0.0892 3.24e+003 0
Persistence Time: 384 hr