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CAS Number: 3088-41-3
SMILES : C(#N)CCN(CCCC1)C1
CHEM : 1-Piperidinepropanenitrile
MOL FOR: C8 H14 N2
MOL WT : 138.21
------------------------------ 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) = 0.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0423 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.64 (Mean VP of Antoine & Grain methods)
MP (exp database): -6.8 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.834e+004
log Kow used: 0.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7054e+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 : 2.07E-008 atm-m3/mole (2.10E-003 Pa-m3/mole)
Group Method: 3.22E-009 atm-m3/mole (3.27E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.819E-008 atm-m3/mole (9.949E-003 Pa-m3/mole)
VP: 0.0423 mm Hg (source: MPBPVP)
WS: 7.83E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.91 (KowWin est)
Log Kaw used: -6.072 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.982
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7835
Biowin2 (Non-Linear Model) : 0.9697
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5566 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2951 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4852
Biowin6 (MITI Non-Linear Model): 0.4929
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7869
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): 5.43 Pa (0.0407 mm Hg)
Log Koa (Koawin est ): 6.982
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.53E-007
Octanol/air (Koa) model: 2.36E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2E-005
Mackay model : 4.42E-005
Octanol/air (Koa) model: 0.000188
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.8678 E-12 cm3/molecule-sec
Half-Life = 0.398 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.777 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.21E-005 (Junge-Pankow, Mackay avg)
0.000188 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 73.26 L/kg (MCI method)
Log Koc: 1.865 (MCI method)
Koc : 56.92 L/kg (Kow method)
Log Koc: 1.755 (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) = -1.7101 days (HL = 0.01949 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.100 (BCF = 1.259)
Log BAF Arnot-Gobas method (upper trophic) = 0.100 (BAF = 1.259)
log Kow used: 0.91 (estimated)
Volatilization from Water:
Henry LC: 3.22E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.138E+005 hours (8907 days)
Half-Life from Model Lake : 2.332E+006 hours (9.717E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0267 9.55 1000
Water 19.4 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.105 8.1e+003 0
Persistence Time: 1.48e+003 hr