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CAS Number: 535-75-1
SMILES : O=C(O)C(NCCC1)C1
CHEM : 2-Piperidinecarboxylic acid
MOL FOR: C6 H11 N1 O2
MOL WT : 129.16
------------------------------ 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) = -1.65
Log Kow (Exper. database match) = -2.31
Exper. Ref: TSAI,RS ET AL. (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 296.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.42E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.9E-007 (Modified Grain method)
MP (exp database): 264 deg C
Subcooled liquid VP: 1.84E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000245 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.406e+004
log Kow used: -2.31 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 94880 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.55E-009 atm-m3/mole (2.58E-004 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: 1.014E-014 atm-m3/mole (1.028E-009 Pa-m3/mole)
VP: 4.42E-009 mm Hg (source: MPBPVP)
WS: 7.41E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.31 (exp database)
Log Kaw used: -6.982 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.672
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9126
Biowin2 (Non-Linear Model) : 0.9492
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3028 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0902 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6337
Biowin6 (MITI Non-Linear Model): 0.6139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7595
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): 0.000245 Pa (1.84E-006 mm Hg)
Log Koa (Koawin est ): 4.672
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0122
Octanol/air (Koa) model: 1.15E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.306
Mackay model : 0.495
Octanol/air (Koa) model: 9.23E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.0869 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.350 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.4 (Junge-Pankow, Mackay avg)
9.23E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.215 L/kg (MCI method)
Log Koc: 0.793 (MCI method)
Koc : 0.0683 L/kg (Kow method)
Log Koc: -1.166 (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) = -1.3936 days (HL = 0.0404 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: -2.31 (expkow database)
Volatilization from Water:
Henry LC: 2.55E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.609E+005 hours (1.087E+004 days)
Half-Life from Model Lake : 2.847E+006 hours (1.186E+005 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 0.0971 2.7 1000
Water 31.6 208 1000
Soil 68.3 416 1000
Sediment 0.0621 1.87e+003 0
Persistence Time: 362 hr