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CAS Number: 131-54-4
SMILES : O=C(c(c(O)cc(OC)c1)c1)c(c(O)cc(OC)c2)c2
CHEM : Methanone, bis(2-hydroxy-4-methoxyphenyl)-
MOL FOR: C15 H14 O5
MOL WT : 274.28
------------------------------ 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) = 3.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 421.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.37E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 9.82E-007 (Modified Grain method)
MP (exp database): 139.5 deg C
Subcooled liquid VP: 1.05E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.4E-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): 30.53
log Kow used: 3.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7500 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-010 atm-m3/mole (1.18E-005 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: 8.712E-011 atm-m3/mole (8.828E-006 Pa-m3/mole)
VP: 7.37E-009 mm Hg (source: MPBPVP)
WS: 30.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.90 (KowWin est)
Log Kaw used: -8.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.220
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1192
Biowin2 (Non-Linear Model) : 0.9931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5671 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6634 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5830
Biowin6 (MITI Non-Linear Model): 0.4559
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2299
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): 1.4E-005 Pa (1.05E-007 mm Hg)
Log Koa (Koawin est ): 12.220
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.214
Octanol/air (Koa) model: 0.407
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.886
Mackay model : 0.945
Octanol/air (Koa) model: 0.97
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.9392 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.636 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.915 (Junge-Pankow, Mackay avg)
0.97 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 801.8 L/kg (MCI method)
Log Koc: 2.904 (MCI method)
Koc : 5290 L/kg (Kow method)
Log Koc: 3.723 (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 = 1.657 (BCF = 45.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0723 days (HL = 0.08466 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.546 (BCF = 35.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.546 (BAF = 35.15)
log Kow used: 3.90 (estimated)
Volatilization from Water:
Henry LC: 1.17E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.288E+006 hours (3.453E+005 days)
Half-Life from Model Lake : 9.041E+007 hours (3.767E+006 days)
Removal In Wastewater Treatment:
Total removal: 25.72 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 25.43 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 0.00399 1.27 1000
Water 12.4 900 1000
Soil 87 1.8e+003 1000
Sediment 0.552 8.1e+003 0
Persistence Time: 1.73e+003 hr