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CAS Num: 002167-14-8
SMILES : O=Cc1cccn1CC
CHEM : 1H-PYRROLE-2-CARBOXALDEHYDE, 1-ETHYL-
MOL FOR: C7 H9 N1 O1
MOL WT : 123.16
------------------------------ 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) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 205.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.275 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 36.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3927
log Kow used: 1.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13019 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 : 6.41E-007 atm-m3/mole (6.49E-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: 1.135E-005 atm-m3/mole (1.150E+000 Pa-m3/mole)
VP: 0.275 mm Hg (source: MPBPVP)
WS: 3.93E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -4.582 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.212
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9735
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9493 (weeks )
Biowin4 (Primary Survey Model) : 3.8667 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8316
Biowin6 (MITI Non-Linear Model): 0.9258
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6188
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): 33.6 Pa (0.252 mm Hg)
Log Koa (Koawin est ): 6.212
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93E-008
Octanol/air (Koa) model: 4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.22E-006
Mackay model : 7.14E-006
Octanol/air (Koa) model: 3.2E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.7739 E-12 cm3/molecule-sec
Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.740 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.18E-006 (Junge-Pankow, Mackay avg)
3.2E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19 L/kg (MCI method)
Log Koc: 1.279 (MCI method)
Koc : 39.58 L/kg (Kow method)
Log Koc: 1.597 (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 = 0.745 (BCF = 5.564 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0356 days (HL = 0.9212 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.727 (BCF = 5.329)
Log BAF Arnot-Gobas method (upper trophic) = 0.727 (BAF = 5.33)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 6.41E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1015 hours (42.28 days)
Half-Life from Model Lake : 1.116E+004 hours (465.1 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.415 3.48 1000
Water 36.1 360 1000
Soil 63.4 720 1000
Sediment 0.0948 3.24e+003 0
Persistence Time: 394 hr