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CAS Number: 443-48-1
SMILES : Cc1ncc(N(=O)(=O))n1CCO
CHEM : 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-
MOL FOR: C6 H9 N3 O3
MOL WT : 171.16
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.00
Log Kow (Exper. database match) = -0.02
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 357.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.75E-005 (Modified Grain method)
MP (exp database): 160.5 deg C
Subcooled liquid VP: 3.22E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000429 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.573e+004
log Kow used: -0.02 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 9500 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2779e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-011 atm-m3/mole (1.72E-006 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: 1.147E-012 atm-m3/mole (1.162E-007 Pa-m3/mole)
VP: 1.31E-007 mm Hg (source: MPBPVP)
WS: 2.57E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.02 (exp database)
Log Kaw used: -9.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.141
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5744
Biowin2 (Non-Linear Model) : 0.4414
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7365 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5533 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3250
Biowin6 (MITI Non-Linear Model): 0.0739
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3396
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): 0.000429 Pa (3.22E-006 mm Hg)
Log Koa (Koawin est ): 9.141
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00699
Octanol/air (Koa) model: 0.00034
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.202
Mackay model : 0.359
Octanol/air (Koa) model: 0.0265
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.3017 E-12 cm3/molecule-sec
Half-Life = 1.150 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.799 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.28 (Junge-Pankow, Mackay avg)
0.0265 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.1 L/kg (MCI method)
Log Koc: 1.149 (MCI method)
Koc : 13.19 L/kg (Kow method)
Log Koc: 1.120 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6598 days (HL = 0.02189 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.027 (BCF = 0.9405)
Log BAF Arnot-Gobas method (upper trophic) = -0.027 (BAF = 0.9405)
log Kow used: -0.02 (expkow database)
Volatilization from Water:
Henry LC: 1.69E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.532E+007 hours (1.888E+006 days)
Half-Life from Model Lake : 4.944E+008 hours (2.06E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000319 27.6 1000
Water 32.2 900 1000
Soil 67.7 1.8e+003 1000
Sediment 0.0831 8.1e+003 0
Persistence Time: 1.2e+003 hr