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CAS Num: 000123-75-1
SMILES : N(CCC1)C1
CHEM : Pyrrolidine
MOL FOR: C4 H9 N1
MOL WT : 71.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.70
Log Kow (Exper. database match) = 0.46
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 102.31 (Adapted Stein & Brown method)
Melting Pt (deg C): -36.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 66.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.86E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -57.8 deg C
BP (exp database): 86.5 deg C
VP (exp database): 6.27E+01 mm Hg (8.36E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.564e+005
log Kow used: 0.46 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.1958e+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 : 1.29E-005 atm-m3/mole (1.31E+000 Pa-m3/mole)
Group Method: 3.01E-006 atm-m3/mole (3.05E-001 Pa-m3/mole)
Exper Database: 2.39E-06 atm-m3/mole (2.42E-001 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: 1.118E-005 atm-m3/mole (1.133E+000 Pa-m3/mole)
VP: 66.5 mm Hg (source: MPBPVP)
WS: 5.56E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.46 (exp database)
Log Kaw used: -4.010 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.470
Log Koa (experimental database): 4.070
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8675
Biowin2 (Non-Linear Model) : 0.9572
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0664 (weeks )
Biowin4 (Primary Survey Model) : 3.7884 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6127
Biowin6 (MITI Non-Linear Model): 0.7566
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5333
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): 8.36E+003 Pa (62.7 mm Hg)
Log Koa (Exp database): 4.070
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.59E-010
Octanol/air (Koa) model: 2.88E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.3E-008
Mackay model : 2.87E-008
Octanol/air (Koa) model: 2.31E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.4843 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.635 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.08E-008 (Junge-Pankow, Mackay avg)
2.31E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.03 L/kg (MCI method)
Log Koc: 1.478 (MCI method)
Koc : 13.68 L/kg (Kow method)
Log Koc: 1.136 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7863 days (HL = 0.1636 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.064 (BCF = 1.16)
Log BAF Arnot-Gobas method (upper trophic) = 0.064 (BAF = 1.16)
log Kow used: 0.46 (expkow database)
Volatilization from Water:
Henry LC: 2.39E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 207.5 hours (8.644 days)
Half-Life from Model Lake : 2334 hours (97.24 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.391 3.27 1000
Water 33.6 360 1000
Soil 65.9 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 402 hr