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CAS Number: 24307-26-4
SMILES : C1CCCCN1(CL)(C)C
CHEM : Piperidinium, 1,1-dimethyl-, chloride
MOL FOR: C7 H16 CL1 N1
MOL WT : 149.67
------------------------------ 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) = -2.82
Log Kow (Exper. database match) = -2.82
Exper. Ref: TOMLIN,C (1997); pH 7
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 368.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.71E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.95E-005 (Modified Grain method)
MP (exp database): 223 deg C
Subcooled liquid VP: 4.89E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00652 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.82 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+005 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997); >500g/kg
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1341.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.31E-012 atm-m3/mole (4.36E-007 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: 7.306E-014 atm-m3/mole (7.403E-009 Pa-m3/mole)
VP: 3.71E-007 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.82 (exp database)
Log Kaw used: -9.754 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.934
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6763
Biowin2 (Non-Linear Model) : 0.7075
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8684 (weeks )
Biowin4 (Primary Survey Model) : 3.6318 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3571
Biowin6 (MITI Non-Linear Model): 0.4210
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3608
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): 0.00652 Pa (4.89E-005 mm Hg)
Log Koa (Koawin est ): 6.934
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00046
Octanol/air (Koa) model: 2.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0163
Mackay model : 0.0355
Octanol/air (Koa) model: 0.000169
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.1368 E-12 cm3/molecule-sec
Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.562 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0259 (Junge-Pankow, Mackay avg)
0.000169 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 66.16 L/kg (MCI method)
Log Koc: 1.821 (MCI method)
Koc : 0.1897 L/kg (Kow method)
Log Koc: -0.722 (Kow method)
Experimental Log Koc: 6 (database)
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) = -1.8161 days (HL = 0.01527 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.82 (expkow database)
Volatilization from Water:
Henry LC: 4.31E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.662E+008 hours (6.925E+006 days)
Half-Life from Model Lake : 1.813E+009 hours (7.554E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 9.69e-005 9.12 1000
Water 20.7 360 1000
Soil 79.2 720 1000
Sediment 0.094 3.24e+003 0
Persistence Time: 731 hr