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CAS Number: 208041-98-9
SMILES : CCCCCC(CCC)C(#N)
CHEM :
MOL FOR: C10 H19 N1
MOL WT : 153.27
------------------------------ 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) = 3.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 232.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0686 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.14 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 27.07
log Kow used: 3.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 70.444 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.95E-004 atm-m3/mole (2.99E+001 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: 5.111E-004 atm-m3/mole (5.178E+001 Pa-m3/mole)
VP: 0.0686 mm Hg (source: MPBPVP)
WS: 27.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.71 (KowWin est)
Log Kaw used: -1.919 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.629
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0900
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0764 (weeks )
Biowin4 (Primary Survey Model) : 3.8305 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5745
Biowin6 (MITI Non-Linear Model): 0.7008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3493
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): 8.65 Pa (0.0649 mm Hg)
Log Koa (Koawin est ): 5.629
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.47E-007
Octanol/air (Koa) model: 1.04E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.25E-005
Mackay model : 2.77E-005
Octanol/air (Koa) model: 8.36E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.8421 E-12 cm3/molecule-sec
Half-Life = 1.210 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.516 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.01E-005 (Junge-Pankow, Mackay avg)
8.36E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 523.6 L/kg (MCI method)
Log Koc: 2.719 (MCI method)
Koc : 2341 L/kg (Kow method)
Log Koc: 3.369 (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 = 2.115 (BCF = 130.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1575 days (HL = 0.6959 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.279 (BCF = 190.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.279 (BAF = 190.2)
log Kow used: 3.71 (estimated)
Volatilization from Water:
Henry LC: 0.000295 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.72 hours
Half-Life from Model Lake : 144.4 hours (6.016 days)
Removal In Wastewater Treatment:
Total removal: 27.68 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 17.57 percent
Total to Air: 9.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.42 29 1000
Water 19.7 360 1000
Soil 76.5 720 1000
Sediment 0.403 3.24e+003 0
Persistence Time: 404 hr