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CAS Num: 000109-97-7
SMILES : c1cccn1
CHEM : 1H-Pyrrole
MOL FOR: C4 H5 N1
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:
Pyrazoles/Pyrroles
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