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CAS Number: 626-67-5
SMILES : N(CCCC1)(C1)C
CHEM : Piperidine, 1-methyl-
MOL FOR: C6 H13 N1
MOL WT : 99.18
------------------------------ 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) = 1.40
Log Kow (Exper. database match) = 1.30
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 117.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -38.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 27.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.69E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 107 deg C
VP (exp database): 1.94E+01 mm Hg (2.59E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.294e+004
log Kow used: 1.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.67e+005 mg/L (48 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7159e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.77E-005 atm-m3/mole (3.82E+000 Pa-m3/mole)
Group Method: 3.01E-005 atm-m3/mole (3.05E+000 Pa-m3/mole)
Exper Database: 3.46E-05 atm-m3/mole (3.51E+000 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: 3.889E-005 atm-m3/mole (3.941E+000 Pa-m3/mole)
VP: 27.7 mm Hg (source: MPBPVP)
WS: 9.29E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.30 (exp database)
Log Kaw used: -2.849 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.149
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4951
Biowin2 (Non-Linear Model) : 0.3492
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7252 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4166 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4313
Biowin6 (MITI Non-Linear Model): 0.5062
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9184
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): 2.59E+003 Pa (19.4 mm Hg)
Log Koa (Koawin est ): 4.149
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.16E-009
Octanol/air (Koa) model: 3.46E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.19E-008
Mackay model : 9.28E-008
Octanol/air (Koa) model: 2.77E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.8720 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.382 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.73E-008 (Junge-Pankow, Mackay avg)
2.77E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.8 L/kg (MCI method)
Log Koc: 1.731 (MCI method)
Koc : 37.91 L/kg (Kow method)
Log Koc: 1.579 (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 = 0.525 (BCF = 3.348 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4484 days (HL = 0.03561 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.312 (BCF = 2.052)
Log BAF Arnot-Gobas method (upper trophic) = 0.312 (BAF = 2.052)
log Kow used: 1.30 (expkow database)
Volatilization from Water:
Henry LC: 3.46E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 17.87 hours
Half-Life from Model Lake : 278.4 hours (11.6 days)
Removal In Wastewater Treatment:
Total removal: 3.75 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 1.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.247 2.76 1000
Water 28.2 900 1000
Soil 71.5 1.8e+003 1000
Sediment 0.126 8.1e+003 0
Persistence Time: 705 hr