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CAS Number: 2107-76-8
SMILES : Oc1cc(O)c2C(C)=CC(=O)Oc2c1
CHEM : 2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-methyl-
MOL FOR: C10 H8 O4
MOL WT : 192.17
------------------------------ 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) = 1.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.61E-005 (Modified Grain method)
Subcooled liquid VP: 1.77E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000236 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.097e+004
log Kow used: 1.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 70852 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-013 atm-m3/mole (1.19E-008 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: 1.459E-012 atm-m3/mole (1.478E-007 Pa-m3/mole)
VP: 1.21E-007 mm Hg (source: MPBPVP)
WS: 2.1E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.10 (KowWin est)
Log Kaw used: -11.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.417
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0619
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0275 (weeks )
Biowin4 (Primary Survey Model) : 3.8788 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6357
Biowin6 (MITI Non-Linear Model): 0.6658
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8254
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): 0.000236 Pa (1.77E-006 mm Hg)
Log Koa (Koawin est ): 12.417
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0127
Octanol/air (Koa) model: 0.641
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.315
Mackay model : 0.504
Octanol/air (Koa) model: 0.981
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.8310 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.556 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.409 (Junge-Pankow, Mackay avg)
0.981 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 344.6 L/kg (MCI method)
Log Koc: 2.537 (MCI method)
Koc : 63.33 L/kg (Kow method)
Log Koc: 1.802 (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 = 0.393 (BCF = 2.469 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4514 days (HL = 0.003537 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.064 (BCF = 1.159)
Log BAF Arnot-Gobas method (upper trophic) = 0.064 (BAF = 1.159)
log Kow used: 1.10 (estimated)
Volatilization from Water:
Henry LC: 1.18E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.878E+009 hours (2.866E+008 days)
Half-Life from Model Lake : 7.503E+010 hours (3.126E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.90 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 3.2e-006 0.717 1000
Water 17 360 1000
Soil 82.7 720 1000
Sediment 0.248 3.24e+003 0
Persistence Time: 772 hr