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CAS Number: 616-43-3
SMILES : Cc1ccnc1
CHEM : 3-Methylpyrrole
MOL FOR: C5 H7 N1
MOL WT : 81.12
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 148.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.54 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 739 (Mean VP of Antoine & Grain methods)
MP (exp database): -48.4 deg C
BP (exp database): 143 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7883
log Kow used: 1.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6546.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-005 atm-m3/mole (1.01E+000 Pa-m3/mole)
Group Method: 8.29E-006 atm-m3/mole (8.40E-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: 7.501E-005 atm-m3/mole (7.601E+000 Pa-m3/mole)
VP: 5.54 mm Hg (source: MPBPVP)
WS: 7.88E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.43 (KowWin est)
Log Kaw used: -3.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.818
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7636
Biowin2 (Non-Linear Model) : 0.9194
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9451 (weeks )
Biowin4 (Primary Survey Model) : 3.6622 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5369
Biowin6 (MITI Non-Linear Model): 0.7009
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1780
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): 677 Pa (5.08 mm Hg)
Log Koa (Koawin est ): 4.818
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.43E-009
Octanol/air (Koa) model: 1.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.6E-007
Mackay model : 3.54E-007
Octanol/air (Koa) model: 1.29E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.57E-007 (Junge-Pankow, Mackay avg)
1.29E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 128.3 L/kg (MCI method)
Log Koc: 2.108 (MCI method)
Koc : 17.41 L/kg (Kow method)
Log Koc: 1.241 (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 v3.01):
Log BCF from regression-based method = 0.608 (BCF = 4.055 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4167 days (HL = 0.383 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.548 (BCF = 3.528)
Log BAF Arnot-Gobas method (upper trophic) = 0.548 (BAF = 3.528)
log Kow used: 1.43 (estimated)
Volatilization from Water:
Henry LC: 8.29E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 64.53 hours (2.689 days)
Half-Life from Model Lake : 779.5 hours (32.48 days)
Removal In Wastewater Treatment:
Total removal: 2.41 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.147 1.28 1000
Water 27.3 360 1000
Soil 72.4 720 1000
Sediment 0.189 3.24e+003 0
Persistence Time: 434 hr