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CAS Number:
SMILES : Oc1cc(ccc1OC)CCC(=O)c2ccc(O)cc2O
CHEM : 1-(2,4-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-1-propanone
MOL FOR: C16 H16 O5
MOL WT : 288.30
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 456.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 192.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.55E-008 (Modified Grain method)
Subcooled liquid VP: 1.09E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.45E-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): 140
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 760.17 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.82E-017 atm-m3/mole (8.94E-012 Pa-m3/mole)
Group Method: 4.88E-019 atm-m3/mole (4.95E-014 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.175E-013 atm-m3/mole (5.244E-008 Pa-m3/mole)
VP: 1.91E-010 mm Hg (source: MPBPVP)
WS: 140 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -14.443 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.473
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1511
Biowin2 (Non-Linear Model) : 0.9822
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5757 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5372 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4035
Biowin6 (MITI Non-Linear Model): 0.2440
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1164
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): 1.45E-006 Pa (1.09E-008 mm Hg)
Log Koa (Koawin est ): 17.473
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06
Octanol/air (Koa) model: 7.29E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.987
Mackay model : 0.994
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.7538 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.624 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.99 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5232 L/kg (MCI method)
Log Koc: 3.719 (MCI method)
Koc : 2255 L/kg (Kow method)
Log Koc: 3.353 (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 = 1.084 (BCF = 12.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1580 days (HL = 0.006951 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.784 (BCF = 6.079)
Log BAF Arnot-Gobas method (upper trophic) = 0.784 (BAF = 6.079)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 8.82E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.127E+013 hours (4.696E+011 days)
Half-Life from Model Lake : 1.23E+014 hours (5.123E+012 days)
Removal In Wastewater Treatment:
Total removal: 5.95 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.83 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 6.68e-008 1.25 1000
Water 10.8 900 1000
Soil 85.9 1.8e+003 1000
Sediment 3.26 8.1e+003 0
Persistence Time: 1.9e+003 hr