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CAS Number: 480-41-1
SMILES : Oc1cc(O)c2C(=O)CC(c3ccc(O)cc3)Oc2c1
CHEM : Naringenine
MOL FOR: C15 H12 O5
MOL WT : 272.26
------------------------------ 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) = 2.61
Log Kow (Exper. database match) = 2.52
Exper. Ref: PERRISSOUD,D & TESTA,B (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 460.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.86E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.82E-009 (Modified Grain method)
MP (exp database): 251 deg C
Subcooled liquid VP: 8.23E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.1E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 475.2
log Kow used: 2.52 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2466 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.93E-017 atm-m3/mole (2.97E-012 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: 2.156E-014 atm-m3/mole (2.185E-009 Pa-m3/mole)
VP: 2.86E-011 mm Hg (source: MPBPVP)
WS: 475 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (exp database)
Log Kaw used: -14.922 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.442
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1041
Biowin2 (Non-Linear Model) : 0.9750
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6861 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6289 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4671
Biowin6 (MITI Non-Linear Model): 0.3792
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2049
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): 1.1E-006 Pa (8.23E-009 mm Hg)
Log Koa (Koawin est ): 17.442
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.73
Octanol/air (Koa) model: 6.79E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 247.4342 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.519 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.993 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2992 L/kg (MCI method)
Log Koc: 3.476 (MCI method)
Koc : 1178 L/kg (Kow method)
Log Koc: 3.071 (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 = 0.745 (BCF = 5.554 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2547 days (HL = 0.005562 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.567 (BCF = 3.691)
Log BAF Arnot-Gobas method (upper trophic) = 0.567 (BAF = 3.691)
log Kow used: 2.52 (expkow database)
Volatilization from Water:
Henry LC: 2.93E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.297E+013 hours (1.374E+012 days)
Half-Life from Model Lake : 3.597E+014 hours (1.499E+013 days)
Removal In Wastewater Treatment:
Total removal: 3.15 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.05 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 1.43e-007 1.04 1000
Water 11.1 900 1000
Soil 87 1.8e+003 1000
Sediment 1.9 8.1e+003 0
Persistence Time: 1.87e+003 hr