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CAS Number: 5466-88-6
SMILES : c(ccc1NC2(=O))cc1OC2
CHEM : 2H-1,4-BENZOXAZIN-3(4H)-ONE
MOL FOR: C8 H7 N1 O2
MOL WT : 149.15
------------------------------ 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) = 1.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 334.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.66E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00487 (Modified Grain method)
Subcooled liquid VP: 0.000304 mm Hg (25 deg C, Mod-Grain method)
: 0.0406 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9435
log Kow used: 1.06 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 400 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7922.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.58E-010 atm-m3/mole (8.70E-005 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: 7.613E-010 atm-m3/mole (7.714E-005 Pa-m3/mole)
VP: 3.66E-005 mm Hg (source: MPBPVP)
WS: 9.44E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.06 (KowWin est)
Log Kaw used: -7.455 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.515
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0186
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7572 (weeks )
Biowin4 (Primary Survey Model) : 3.9151 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6429
Biowin6 (MITI Non-Linear Model): 0.7587
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0555
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): 0.0405 Pa (0.000304 mm Hg)
Log Koa (Koawin est ): 8.515
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.4E-005
Octanol/air (Koa) model: 8.04E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00267
Mackay model : 0.00589
Octanol/air (Koa) model: 0.00639
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.5222 E-12 cm3/molecule-sec
Half-Life = 0.689 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.269 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00428 (Junge-Pankow, Mackay avg)
0.00639 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.61 L/kg (MCI method)
Log Koc: 1.165 (MCI method)
Koc : 34.83 L/kg (Kow method)
Log Koc: 1.542 (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 = 0.369 (BCF = 2.341 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0254 days (HL = 0.09432 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.267 (BCF = 1.851)
Log BAF Arnot-Gobas method (upper trophic) = 0.267 (BAF = 1.851)
log Kow used: 1.06 (estimated)
Volatilization from Water:
Henry LC: 8.58E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.334E+005 hours (3.472E+004 days)
Half-Life from Model Lake : 9.091E+006 hours (3.788E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.0177 16.5 1000
Water 28.5 360 1000
Soil 71.4 720 1000
Sediment 0.0698 3.24e+003 0
Persistence Time: 653 hr