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CAS Num: 001192-58-1
SMILES : n1(C)c(C(=O))ccc1
CHEM : N-METHYL-2-FORMYLPYRROLE
MOL FOR: C6 H7 N1 O1
MOL WT : 109.13
------------------------------ 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) = 1.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 185.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.745 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 99.4 (Mean VP of Antoine & Grain methods)
BP (exp database): 87-90 @ 22 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.156e+004
log Kow used: 1.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39725 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.82E-007 atm-m3/mole (4.89E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.254E-006 atm-m3/mole (9.377E-001 Pa-m3/mole)
VP: 0.745 mm Hg (source: MPBPVP)
WS: 1.16E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.14 (KowWin est)
Log Kaw used: -4.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.845
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9802
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9803 (weeks )
Biowin4 (Primary Survey Model) : 3.8869 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8239
Biowin6 (MITI Non-Linear Model): 0.9241
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5928
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): 90.4 Pa (0.678 mm Hg)
Log Koa (Koawin est ): 5.845
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.32E-008
Octanol/air (Koa) model: 1.72E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.2E-006
Mackay model : 2.65E-006
Octanol/air (Koa) model: 1.37E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.8087 E-12 cm3/molecule-sec
Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.763 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.93E-006 (Junge-Pankow, Mackay avg)
1.37E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.96 L/kg (MCI method)
Log Koc: 0.998 (MCI method)
Koc : 21.2 L/kg (Kow method)
Log Koc: 1.326 (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 = 0.421 (BCF = 2.638 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1748 days (HL = 0.6687 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.365 (BCF = 2.32)
Log BAF Arnot-Gobas method (upper trophic) = 0.365 (BAF = 2.32)
log Kow used: 1.14 (estimated)
Volatilization from Water:
Henry LC: 4.82E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1270 hours (52.92 days)
Half-Life from Model Lake : 1.394E+004 hours (580.9 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.441 3.53 1000
Water 39.7 360 1000
Soil 59.8 720 1000
Sediment 0.0894 3.24e+003 0
Persistence Time: 378 hr