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CAS Number: 59-49-4
SMILES : O=C(Oc(c1ccc2)c2)N1
CHEM : 2(3H)-Benzoxazolone
MOL FOR: C7 H5 N1 O2
MOL WT : 135.12
------------------------------ 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) = 0.95
Log Kow (Exper. database match) = 1.16
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00289 (Modified Grain method)
MP (exp database): 138 deg C
BP (exp database): 335 deg C
Subcooled liquid VP: 0.000298 mm Hg (25 deg C, Mod-Grain method)
: 0.0398 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8962
log Kow used: 1.16 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1414.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.66E-008 atm-m3/mole (3.71E-003 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: 4.305E-010 atm-m3/mole (4.362E-005 Pa-m3/mole)
VP: 2.17E-005 mm Hg (source: MPBPVP)
WS: 8.96E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.16 (exp database)
Log Kaw used: -5.825 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.985
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7628
Biowin2 (Non-Linear Model) : 0.8908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8539 (weeks )
Biowin4 (Primary Survey Model) : 3.8464 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2995
Biowin6 (MITI Non-Linear Model): 0.3833
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
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): 0.0397 Pa (0.000298 mm Hg)
Log Koa (Koawin est ): 6.985
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.55E-005
Octanol/air (Koa) model: 2.37E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00272
Mackay model : 0.006
Octanol/air (Koa) model: 0.00019
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.3329 E-12 cm3/molecule-sec
Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.096 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00436 (Junge-Pankow, Mackay avg)
0.00019 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 29.57 L/kg (Kow method)
Log Koc: 1.471 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.484E+002 L/mol-sec
Kb Half-Life at pH 8: 46.499 minutes
Kb Half-Life at pH 7: 7.750 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.432 (BCF = 2.706 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1683 days (HL = 0.06787 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.297 (BCF = 1.981)
Log BAF Arnot-Gobas method (upper trophic) = 0.297 (BAF = 1.981)
log Kow used: 1.16 (expkow database)
Volatilization from Water:
Henry LC: 3.66E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.86E+004 hours (774.8 days)
Half-Life from Model Lake : 2.03E+005 hours (8457 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.432 8.19 1000
Water 34.6 360 1000
Soil 64.9 720 1000
Sediment 0.078 3.24e+003 0
Persistence Time: 489 hr