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CAS Number: 131-53-3
SMILES : O=C(c(c(O)ccc1)c1)c(c(O)cc(OC)c2)c2
CHEM : Methanone, (2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-
MOL FOR: C14 H12 O4
MOL WT : 244.25
------------------------------ 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) = 3.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 398.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 162.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.94E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.59E-005 (Modified Grain method)
MP (exp database): 68 deg C
Subcooled liquid VP: 4.93E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.57E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 52.73
log Kow used: 3.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14194 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.97E-009 atm-m3/mole (2.00E-004 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: 1.182E-009 atm-m3/mole (1.198E-004 Pa-m3/mole)
VP: 1.94E-007 mm Hg (source: MPBPVP)
WS: 52.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.82 (KowWin est)
Log Kaw used: -7.094 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.914
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0016
Biowin2 (Non-Linear Model) : 0.9590
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6916 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6296 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4849
Biowin6 (MITI Non-Linear Model): 0.3700
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0361
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): 6.57E-005 Pa (4.93E-007 mm Hg)
Log Koa (Koawin est ): 10.914
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0456
Octanol/air (Koa) model: 0.0201
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.622
Mackay model : 0.785
Octanol/air (Koa) model: 0.617
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.1096 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.704 (Junge-Pankow, Mackay avg)
0.617 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1251 L/kg (MCI method)
Log Koc: 3.097 (MCI method)
Koc : 4200 L/kg (Kow method)
Log Koc: 3.623 (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 = 1.603 (BCF = 40.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9295 days (HL = 0.1176 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.673 (BCF = 47.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.673 (BAF = 47.12)
log Kow used: 3.82 (estimated)
Volatilization from Water:
Henry LC: 1.97E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.645E+005 hours (1.935E+004 days)
Half-Life from Model Lake : 5.067E+006 hours (2.111E+005 days)
Removal In Wastewater Treatment:
Total removal: 22.57 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.31 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 0.0134 1.28 1000
Water 13.2 900 1000
Soil 85.9 1.8e+003 1000
Sediment 0.919 8.1e+003 0
Persistence Time: 1.57e+003 hr