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CAS Number: 610-99-1

SMILES : Oc1ccccc1C(=O)CC

CHEM : o-Hydroxypropiophenone

MOL FOR: C9 H10 O2

MOL WT : 150.18

------------------------------ 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) = 2.46

Log Kow (Exper. database match) = 2.54

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

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

Boiling Pt (deg C): 264.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 62.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00226 (Modified Grain method)

VP (Pa, 25 deg C) : 0.302 (Modified Grain method)

BP (exp database): 150 @ 80 mm Hg deg C

Subcooled liquid VP: 0.00506 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1951

log Kow used: 2.54 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 63437 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 1.71E-006 atm-m3/mole (1.73E-001 Pa-m3/mole)

Group Method: 1.90E-009 atm-m3/mole (1.92E-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: 2.289E-007 atm-m3/mole (2.319E-002 Pa-m3/mole)

VP: 0.00226 mm Hg (source: MPBPVP)

WS: 1.95E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.54 (exp database)

Log Kaw used: -4.155 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.695

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7987

Biowin2 (Non-Linear Model) : 0.7911

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9012 (weeks )

Biowin4 (Primary Survey Model) : 3.6485 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5300

Biowin6 (MITI Non-Linear Model): 0.6086

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0896

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): 0.675 Pa (0.00506 mm Hg)

Log Koa (Koawin est ): 6.695

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

Mackay model : 4.45E-006

Octanol/air (Koa) model: 1.22E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000161

Mackay model : 0.000356

Octanol/air (Koa) model: 9.73E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.7518 E-12 cm3/molecule-sec

Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.042 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000258 (Junge-Pankow, Mackay avg)

9.73E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 129.6 L/kg (MCI method)

Log Koc: 2.113 (MCI method)

Koc : 492.6 L/kg (Kow method)

Log Koc: 2.692 (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 = 0.758 (BCF = 5.725 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8873 days (HL = 0.1296 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.318 (BCF = 20.81)

Log BAF Arnot-Gobas method (upper trophic) = 1.318 (BAF = 20.81)

log Kow used: 2.54 (expkow database)

Volatilization from Water:

Henry LC: 1.71E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 420.8 hours (17.53 days)

Half-Life from Model Lake : 4694 hours (195.6 days)

Removal In Wastewater Treatment:

Total removal: 3.31 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.11 percent

Total to Air: 0.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.778 8.09 1000

Water 27.2 360 1000

Soil 71.8 720 1000

Sediment 0.19 3.24e+003 0

Persistence Time: 448 hr

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