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CAS Number: 118248-37-6
SMILES : Cc1ccc(o1)Cc2cncc2
CHEM :
MOL FOR: C10 H11 N1 O1
MOL WT : 161.21
------------------------------ 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) = 3.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00339 (Modified Grain method)
VP (Pa, 25 deg C) : 0.452 (Modified Grain method)
Subcooled liquid VP: 0.00778 mm Hg (25 deg C, Mod-Grain method)
: 1.04 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 167.6
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 155.74 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.90E-007 atm-m3/mole (9.02E-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: 4.290E-006 atm-m3/mole (4.347E-001 Pa-m3/mole)
VP: 0.00339 mm Hg (source: MPBPVP)
WS: 168 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (KowWin est)
Log Kaw used: -4.439 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.489
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7801
Biowin2 (Non-Linear Model) : 0.8669
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6932 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4781 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2594
Biowin6 (MITI Non-Linear Model): 0.2067
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1346
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.04 Pa (0.00778 mm Hg)
Log Koa (Koawin est ): 7.489
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.89E-006
Octanol/air (Koa) model: 7.57E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000104
Mackay model : 0.000231
Octanol/air (Koa) model: 0.000605
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.0700 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000168 (Junge-Pankow, Mackay avg)
0.000605 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4425 L/kg (MCI method)
Log Koc: 3.646 (MCI method)
Koc : 443.3 L/kg (Kow method)
Log Koc: 2.647 (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 = 1.680 (BCF = 47.86 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1055 days (HL = 0.7843 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.940 (BCF = 87.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.940 (BAF = 87.16)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 8.9E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 836.6 hours (34.86 days)
Half-Life from Model Lake : 9232 hours (384.7 days)
Removal In Wastewater Treatment:
Total removal: 6.18 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.01 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0549 1.28 1000
Water 16.9 900 1000
Soil 78.7 1.8e+003 1000
Sediment 4.32 8.1e+003 0
Persistence Time: 1.1e+003 hr