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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

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