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CAS Number: 10004-44-1
SMILES : Cc1cc(O)no1
CHEM : 3-Hydroxy-5-methylisoxazole
MOL FOR: C4 H5 N1 O2
MOL WT : 99.09
------------------------------ 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) = 1.03
Log Kow (Exper. database match) = 0.46
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 164.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.288 (Modified Grain method)
VP (Pa, 25 deg C) : 38.3 (Modified Grain method)
MP (exp database): 86.5 deg C
VP (exp database): 1.37E-03 mm Hg (1.83E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00556 mm Hg (25 deg C, exp database VP )
: 0.741 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.762e+004
log Kow used: 0.46 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8.5e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.51E-009 atm-m3/mole (6.60E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.10E-09 atm-m3/mole (2.13E-004 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: 7.885E-007 atm-m3/mole (7.990E-002 Pa-m3/mole)
VP: 0.288 mm Hg (source: MPBPVP)
WS: 4.76E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.46 (exp database)
Log Kaw used: -7.066 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.526
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8709
Biowin2 (Non-Linear Model) : 0.9564
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9617 (weeks )
Biowin4 (Primary Survey Model) : 3.6759 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5313
Biowin6 (MITI Non-Linear Model): 0.6413
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4496
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): 0.741 Pa (0.00556 mm Hg)
Log Koa (Koawin est ): 7.526
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.05E-006
Octanol/air (Koa) model: 8.24E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000146
Mackay model : 0.000324
Octanol/air (Koa) model: 0.000659
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.2760 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):
0.000235 (Junge-Pankow, Mackay avg)
0.000659 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 164.8 L/kg (MCI method)
Log Koc: 2.217 (MCI method)
Koc : 22.2 L/kg (Kow method)
Log Koc: 1.346 (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) = -1.7653 days (HL = 0.01717 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.007 (BCF = 1.017)
Log BAF Arnot-Gobas method (upper trophic) = 0.007 (BAF = 1.017)
log Kow used: 0.46 (expkow database)
Volatilization from Water:
Henry LC: 2.1E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.775E+005 hours (1.156E+004 days)
Half-Life from Model Lake : 3.028E+006 hours (1.262E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0294 1.28 1000
Water 20 360 1000
Soil 79.8 720 1000
Sediment 0.166 3.24e+003 0
Persistence Time: 659 hr