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CAS Number: 487-26-3
SMILES : c1ccc2C(=O)CC(c3ccccc3)Oc2c1
CHEM : Flavanone
MOL FOR: C15 H12 O2
MOL WT : 224.26
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.28
Log Kow (Exper. database match) = 3.14
Exper. Ref: BEYELER,S ET AL. 1988
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 355.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.06E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00407 (Modified Grain method)
MP (exp database): 77 deg C
Subcooled liquid VP: 9.53E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0127 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 68.01
log Kow used: 3.14 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.785 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.07E-008 atm-m3/mole (2.09E-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: 1.328E-007 atm-m3/mole (1.345E-002 Pa-m3/mole)
VP: 3.06E-005 mm Hg (source: MPBPVP)
WS: 68 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.14 (exp database)
Log Kaw used: -6.072 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.212
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9076
Biowin2 (Non-Linear Model) : 0.9683
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6450 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5840 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4419
Biowin6 (MITI Non-Linear Model): 0.4472
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1054
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): 0.0127 Pa (9.53E-005 mm Hg)
Log Koa (Koawin est ): 9.212
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000236
Octanol/air (Koa) model: 0.0004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00846
Mackay model : 0.0185
Octanol/air (Koa) model: 0.031
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.2430 E-12 cm3/molecule-sec
Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.802 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0135 (Junge-Pankow, Mackay avg)
0.031 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1384 L/kg (MCI method)
Log Koc: 3.141 (MCI method)
Koc : 819.3 L/kg (Kow method)
Log Koc: 2.913 (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 = 1.154 (BCF = 14.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3269 days (HL = 0.471 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.921 (BCF = 83.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.921 (BAF = 83.36)
log Kow used: 3.14 (expkow database)
Volatilization from Water:
Henry LC: 2.07E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.236E+004 hours (1765 days)
Half-Life from Model Lake : 4.622E+005 hours (1.926E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.07 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.94 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 0.0764 3.6 1000
Water 14.8 900 1000
Soil 84 1.8e+003 1000
Sediment 1.14 8.1e+003 0
Persistence Time: 1.35e+003 hr