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CAS Num: 000109-97-7

SMILES : c1cccn1

CHEM : 1H-Pyrrole


MOL WT : 67.09

------------------------------ 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) = 0.88

Log Kow (Exper. database match) = 0.75

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 126.30 (Adapted Stein & Brown method)

Melting Pt (deg C): -44.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 10.1 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.35E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -23.4 deg C

BP (exp database): 129.7 deg C

VP (exp database): 8.36E+00 mm Hg (1.11E+003 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 3.117e+004

log Kow used: 0.75 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4.5e+004 mg/L (25 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18152 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.07E-006 atm-m3/mole (9.19E-001 Pa-m3/mole)

Group Method: 7.73E-006 atm-m3/mole (7.84E-001 Pa-m3/mole)

Exper Database: 1.80E-05 atm-m3/mole (1.82E+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: 2.860E-005 atm-m3/mole (2.898E+000 Pa-m3/mole)

VP: 10.1 mm Hg (source: MPBPVP)

WS: 3.12E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.75 (exp database)

Log Kaw used: -3.133 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.883

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7156

Biowin2 (Non-Linear Model) : 0.8866

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0509 (weeks )

Biowin4 (Primary Survey Model) : 3.7509 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5454

Biowin6 (MITI Non-Linear Model): 0.7445

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4544

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): 1.11E+003 Pa (8.36 mm Hg)

Log Koa (Koawin est ): 3.883

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.69E-009

Octanol/air (Koa) model: 1.87E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.72E-008

Mackay model : 2.15E-007

Octanol/air (Koa) model: 1.5E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 110.0000 E-12 cm3/molecule-sec

Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.167 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.56E-007 (Junge-Pankow, Mackay avg)

1.5E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 79.99 L/kg (MCI method)

Log Koc: 1.903 (MCI method)

Koc : 4.472 L/kg (Kow method)

Log Koc: 0.651 (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) = -0.4131 days (HL = 0.3863 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.163 (BCF = 1.456)

Log BAF Arnot-Gobas method (upper trophic) = 0.163 (BAF = 1.456)

log Kow used: 0.75 (expkow database)

Volatilization from Water:

Henry LC: 1.8E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 27.48 hours (1.145 days)

Half-Life from Model Lake : 368.4 hours (15.35 days)

Removal In Wastewater Treatment:

Total removal: 2.84 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.99 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.257 2.06 1000

Water 28.5 360 1000

Soil 71.1 720 1000

Sediment 0.145 3.24e+003 0

Persistence Time: 415 hr

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