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CAS Num: 000099-93-4

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

CHEM : Ethanone, 1-(4-hydroxyphenyl)-

MOL FOR: C8 H8 O2

MOL WT : 136.15

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.19

Log Kow (Exper. database match) = 1.35

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

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.00196 (Modified Grain method)

VP (Pa, 25 deg C) : 0.261 (Modified Grain method)

MP (exp database): 109.5 deg C

BP (exp database): 147-148 @ 3 mm Hg deg C

Subcooled liquid VP: 0.0132 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.322e+004

log Kow used: 1.35 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 9900 mg/L (22 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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: 1.512E-008 atm-m3/mole (1.532E-003 Pa-m3/mole)

VP: 0.00196 mm Hg (source: MPBPVP)

WS: 2.32E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.35 (exp database)

Log Kaw used: -7.380 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.730

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): 1.76 Pa (0.0132 mm Hg)

Log Koa (Koawin est ): 8.730

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

Mackay model : 1.7E-006

Octanol/air (Koa) model: 0.000132

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.16E-005

Mackay model : 0.000136

Octanol/air (Koa) model: 0.0104

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.6229 E-12 cm3/molecule-sec

Half-Life = 0.349 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.191 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

9.9E-005 (Junge-Pankow, Mackay avg)

0.0104 (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 : 108.2 L/kg (Kow method)

Log Koc: 2.034 (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 = -0.027 (BCF = 0.9389 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2412 days (HL = 0.05738 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.390 (BCF = 2.455)

Log BAF Arnot-Gobas method (upper trophic) = 0.390 (BAF = 2.455)

log Kow used: 1.35 (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: 1.84 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 0.0243 8.38 1000

Water 21 360 1000

Soil 78.9 720 1000

Sediment 0.0954 3.24e+003 0

Persistence Time: 717 hr

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