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CAS Number: 131-57-7
SMILES : O=C(c(cccc1)c1)c(c(O)cc(OC)c2)c2
CHEM : Methanone, (2-hydroxy-4-methoxyphenyl)phenyl-
MOL FOR: C14 H12 O3
MOL WT : 228.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.52
Log Kow (Exper. database match) = 3.79
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 363.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.62E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000883 (Modified Grain method)
MP (exp database): 65.5 deg C
BP (exp database): 155 @ 5 mm Hg deg C
Subcooled liquid VP: 1.59E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00211 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 68.56
log Kow used: 3.79 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2295.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-008 atm-m3/mole (1.52E-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: 2.900E-008 atm-m3/mole (2.938E-003 Pa-m3/mole)
VP: 6.62E-006 mm Hg (source: MPBPVP)
WS: 68.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.79 (exp database)
Log Kaw used: -6.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.002
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0215
Biowin2 (Non-Linear Model) : 0.9862
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6926 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6179 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4764
Biowin6 (MITI Non-Linear Model): 0.3921
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0781
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): 0.00212 Pa (1.59E-005 mm Hg)
Log Koa (Koawin est ): 10.002
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00142
Octanol/air (Koa) model: 0.00247
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0486
Mackay model : 0.102
Octanol/air (Koa) model: 0.165
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.9696 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.639 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0752 (Junge-Pankow, Mackay avg)
0.165 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 954.8 L/kg (MCI method)
Log Koc: 2.980 (MCI method)
Koc : 2753 L/kg (Kow method)
Log Koc: 3.440 (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 v3.00):
Log BCF from regression-based method = 1.583 (BCF = 38.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7623 days (HL = 0.1729 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.821 (BCF = 66.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.821 (BAF = 66.25)
log Kow used: 3.79 (expkow database)
Volatilization from Water:
Henry LC: 1.5E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.897E+004 hours (2457 days)
Half-Life from Model Lake : 6.434E+005 hours (2.681E+004 days)
Removal In Wastewater Treatment:
Total removal: 21.47 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 21.22 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 0.038 1.28 1000
Water 16.2 900 1000
Soil 82.9 1.8e+003 1000
Sediment 0.857 8.1e+003 0
Persistence Time: 1.22e+003 hr