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CAS Num: 000120-94-5
SMILES : N(CCC1)(C1)C
CHEM : Pyrrolidine, 1-methyl-
MOL FOR: C5 H11 N1
MOL WT : 85.15
------------------------------ 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) = 0.91
Log Kow (Exper. database match) = 0.92
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 91.60 (Adapted Stein & Brown method)
Melting Pt (deg C): -49.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 83.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.12E+004 (Mean VP of Antoine & Grain methods)
BP (exp database): 81 deg C
VP (exp database): 1.00E+02 mm Hg (1.33E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.131e+005
log Kow used: 0.92 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1558e+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 : 2.84E-005 atm-m3/mole (2.88E+000 Pa-m3/mole)
Group Method: 2.13E-005 atm-m3/mole (2.16E+000 Pa-m3/mole)
Exper Database: 3.01E-05 atm-m3/mole (3.05E+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: 4.395E-005 atm-m3/mole (4.454E+000 Pa-m3/mole)
VP: 83.6 mm Hg (source: MPBPVP)
WS: 2.13E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.92 (exp database)
Log Kaw used: -2.910 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.830
Log Koa (experimental database): 3.640
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5017
Biowin2 (Non-Linear Model) : 0.3957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7562 (weeks )
Biowin4 (Primary Survey Model) : 3.4369 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4533
Biowin6 (MITI Non-Linear Model): 0.5482
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7984
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): 1.33E+004 Pa (100 mm Hg)
Log Koa (Exp database): 3.640
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-010
Octanol/air (Koa) model: 1.07E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.13E-009
Mackay model : 1.8E-008
Octanol/air (Koa) model: 8.57E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.7491 E-12 cm3/molecule-sec
Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.551 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.31E-008 (Junge-Pankow, Mackay avg)
8.57E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.52 L/kg (MCI method)
Log Koc: 1.470 (MCI method)
Koc : 23.37 L/kg (Kow method)
Log Koc: 1.369 (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) = -1.6255 days (HL = 0.02369 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.117 (BCF = 1.308)
Log BAF Arnot-Gobas method (upper trophic) = 0.117 (BAF = 1.308)
log Kow used: 0.92 (expkow database)
Volatilization from Water:
Henry LC: 3.01E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 18.89 hours
Half-Life from Model Lake : 283.5 hours (11.81 days)
Removal In Wastewater Treatment:
Total removal: 3.48 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 1.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.476 3.1 1000
Water 33.6 360 1000
Soil 65.8 720 1000
Sediment 0.103 3.24e+003 0
Persistence Time: 367 hr