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CAS Number: 121-71-1

SMILES : O=C(c(cccc1O)c1)C

CHEM : Ethanone, 1-(3-hydroxyphenyl)-

MOL FOR: C8 H8 O2

MOL WT : 136.15

------------------------------ 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) = 1.19

Log Kow (Exper. database match) = 1.39

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 246.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000169 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0225 (Modified Grain method)

MP (exp database): 96 deg C

BP (exp database): 296 deg C

Subcooled liquid VP: 0.000823 mm Hg (25 deg C, Mod-Grain method)

: 0.11 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.147e+004

log Kow used: 1.39 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.9805e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.02E-009 atm-m3/mole (1.03E-004 Pa-m3/mole)

Group Method: 1.34E-009 atm-m3/mole (1.36E-004 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: 1.410E-009 atm-m3/mole (1.429E-004 Pa-m3/mole)

VP: 0.000169 mm Hg (source: MPBPVP)

WS: 2.15E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.39 (exp database)

Log Kaw used: -7.380 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.770

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8054

Biowin2 (Non-Linear Model) : 0.8221

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9322 (weeks )

Biowin4 (Primary Survey Model) : 3.6688 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5223

Biowin6 (MITI Non-Linear Model): 0.6028

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0636

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.11 Pa (0.000823 mm Hg)

Log Koa (Koawin est ): 8.770

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.73E-005

Octanol/air (Koa) model: 0.000145

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000987

Mackay model : 0.00218

Octanol/air (Koa) model: 0.0114

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.2895 E-12 cm3/molecule-sec

Half-Life = 0.749 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.982 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00158 (Junge-Pankow, Mackay avg)

0.0114 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 66.59 L/kg (MCI method)

Log Koc: 1.823 (MCI method)

Koc : 113.9 L/kg (Kow method)

Log Koc: 2.056 (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 = -0.001 (BCF = 0.9978 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2289 days (HL = 0.05903 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.417 (BCF = 2.612)

Log BAF Arnot-Gobas method (upper trophic) = 0.417 (BAF = 2.612)

log Kow used: 1.39 (expkow database)

Volatilization from Water:

Henry LC: 1.34E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.098E+005 hours (2.124E+004 days)

Half-Life from Model Lake : 5.562E+006 hours (2.317E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.0247 18 1000

Water 20.8 360 1000

Soil 79 720 1000

Sediment 0.0949 3.24e+003 0

Persistence Time: 723 hr

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