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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

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