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CAS Number: 97073-14-8
SMILES : CCC(=O)CN1CCCC1
CHEM :
MOL FOR: C8 H15 N1 O1
MOL WT : 141.21
------------------------------ 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) = 1.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.342 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 45.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.815e+004
log Kow used: 1.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0285e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.06E-007 atm-m3/mole (5.12E-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: 6.474E-007 atm-m3/mole (6.560E-002 Pa-m3/mole)
VP: 0.342 mm Hg (source: MPBPVP)
WS: 9.82E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.09 (KowWin est)
Log Kaw used: -4.684 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.774
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4819
Biowin2 (Non-Linear Model) : 0.1581
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6098 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3338 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5031
Biowin6 (MITI Non-Linear Model): 0.5664
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1383
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): 41.7 Pa (0.313 mm Hg)
Log Koa (Koawin est ): 5.774
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.19E-008
Octanol/air (Koa) model: 1.46E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.6E-006
Mackay model : 5.75E-006
Octanol/air (Koa) model: 1.17E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.2298 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.438 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.17E-006 (Junge-Pankow, Mackay avg)
1.17E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 22.3 L/kg (MCI method)
Log Koc: 1.348 (MCI method)
Koc : 45.52 L/kg (Kow method)
Log Koc: 1.658 (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 = 0.389 (BCF = 2.447 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8476 days (HL = 0.0142 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.127 (BCF = 1.339)
Log BAF Arnot-Gobas method (upper trophic) = 0.127 (BAF = 1.339)
log Kow used: 1.09 (estimated)
Volatilization from Water:
Henry LC: 5.06E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1376 hours (57.34 days)
Half-Life from Model Lake : 1.511E+004 hours (629.7 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.193 2.88 1000
Water 36.6 900 1000
Soil 63.1 1.8e+003 1000
Sediment 0.109 8.1e+003 0
Persistence Time: 727 hr