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CAS Number: 491-38-3
SMILES : c1cc2OC=CC(=O)c2cc1
CHEM : 4H-1-Benzopyran-4-one
MOL FOR: C9 H6 O2
MOL WT : 146.15
------------------------------ 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) = 1.74
Log Kow (Exper. database match) = 1.38
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00728 (Modified Grain method)
VP (Pa, 25 deg C) : 0.971 (Modified Grain method)
MP (exp database): 59 deg C
Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method)
: 2.01 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5228
log Kow used: 1.38 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 359.56 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.07E-007 atm-m3/mole (8.17E-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: 2.678E-007 atm-m3/mole (2.713E-002 Pa-m3/mole)
VP: 0.00728 mm Hg (source: MPBPVP)
WS: 5.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.38 (exp database)
Log Kaw used: -4.482 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.862
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8167
Biowin2 (Non-Linear Model) : 0.9387
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7956 (weeks )
Biowin4 (Primary Survey Model) : 3.6918 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6356
Biowin6 (MITI Non-Linear Model): 0.7311
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0934
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): 2.01 Pa (0.0151 mm Hg)
Log Koa (Koawin est ): 5.862
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-006
Octanol/air (Koa) model: 1.79E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-005
Mackay model : 0.000119
Octanol/air (Koa) model: 1.43E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.8829 E-12 cm3/molecule-sec
Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.156 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec
Half-Life = 1.310 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Hrs
Fraction sorbed to airborne particulates (phi):
8.65E-005 (Junge-Pankow, Mackay avg)
1.43E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 39.33 L/kg (MCI method)
Log Koc: 1.595 (MCI method)
Koc : 87.08 L/kg (Kow method)
Log Koc: 1.940 (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 = -0.008 (BCF = 0.9827 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4041 days (HL = 0.3943 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.515 (BCF = 3.272)
Log BAF Arnot-Gobas method (upper trophic) = 0.515 (BAF = 3.272)
log Kow used: 1.38 (expkow database)
Volatilization from Water:
Henry LC: 8.07E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 878.3 hours (36.6 days)
Half-Life from Model Lake : 9683 hours (403.5 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.688 6.57 1000
Water 31.8 360 1000
Soil 67.4 720 1000
Sediment 0.11 3.24e+003 0
Persistence Time: 421 hr