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CAS Number: 625-82-1
SMILES : n(cc1C)c(c1)C
CHEM : 1H-PYRROLE, 2,4-DIMETHYL-
MOL FOR: C6 H9 N1
MOL WT : 95.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 170.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.72 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 229 (Mean VP of Antoine & Grain methods)
BP (exp database): 168 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2491
log Kow used: 1.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2290.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-005 atm-m3/mole (1.12E+000 Pa-m3/mole)
Group Method: 1.14E-005 atm-m3/mole (1.16E+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: 8.645E-005 atm-m3/mole (8.759E+000 Pa-m3/mole)
VP: 1.72 mm Hg (source: MPBPVP)
WS: 2.49E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.97 (KowWin est)
Log Kaw used: -3.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.313
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8116
Biowin2 (Non-Linear Model) : 0.9433
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8392 (weeks )
Biowin4 (Primary Survey Model) : 3.5734 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5284
Biowin6 (MITI Non-Linear Model): 0.6533
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0983
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): 208 Pa (1.56 mm Hg)
Log Koa (Koawin est ): 5.313
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E-008
Octanol/air (Koa) model: 5.05E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.21E-007
Mackay model : 1.15E-006
Octanol/air (Koa) model: 4.04E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.2720 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):
8.37E-007 (Junge-Pankow, Mackay avg)
4.04E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 205.9 L/kg (MCI method)
Log Koc: 2.314 (MCI method)
Koc : 51.21 L/kg (Kow method)
Log Koc: 1.709 (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 = 0.969 (BCF = 9.312 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4600 days (HL = 0.3467 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.988 (BCF = 9.717)
Log BAF Arnot-Gobas method (upper trophic) = 0.988 (BAF = 9.717)
log Kow used: 1.97 (estimated)
Volatilization from Water:
Henry LC: 1.14E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 51.09 hours (2.129 days)
Half-Life from Model Lake : 639.2 hours (26.63 days)
Removal In Wastewater Treatment:
Total removal: 2.84 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.11 percent
Total to Air: 0.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.145 1.28 1000
Water 26.1 360 1000
Soil 73.5 720 1000
Sediment 0.254 3.24e+003 0
Persistence Time: 441 hr