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CAS Number: 501-97-3

SMILES : OC(=O)CCc1ccc(O)cc1

CHEM : Benzenepropanoic acid, 4-hydroxy-

MOL FOR: C9 H10 O3

MOL WT : 166.18

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 1.81

Log Kow (Exper. database match) = 1.16

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

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

Boiling Pt (deg C): 325.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 111.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.27E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0017 (Modified Grain method)

MP (exp database): 130.8 deg C

BP (exp database): 208-210 @ 14 mm Hg deg C

Subcooled liquid VP: 0.000146 mm Hg (25 deg C, Mod-Grain method)

: 0.0195 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 6.182e+004

log Kow used: 1.16 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 64709 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols-acid

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

Bond Method : 6.11E-012 atm-m3/mole (6.19E-007 Pa-m3/mole)

Group Method: 1.07E-012 atm-m3/mole (1.08E-007 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: 4.492E-011 atm-m3/mole (4.552E-006 Pa-m3/mole)

VP: 1.27E-005 mm Hg (source: MPBPVP)

WS: 6.18E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.16 (exp database)

Log Kaw used: -9.602 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.762

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9116

Biowin2 (Non-Linear Model) : 0.9415

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1781 (weeks )

Biowin4 (Primary Survey Model) : 3.9647 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4897

Biowin6 (MITI Non-Linear Model): 0.5341

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6261

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): 0.0195 Pa (0.000146 mm Hg)

Log Koa (Koawin est ): 10.762

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

Mackay model : 0.000154

Octanol/air (Koa) model: 0.0142

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00554

Mackay model : 0.0122

Octanol/air (Koa) model: 0.532

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 43.2736 E-12 cm3/molecule-sec

Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.966 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00886 (Junge-Pankow, Mackay avg)

0.532 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 69.2 L/kg (MCI method)

Log Koc: 1.840 (MCI method)

Koc : 9.209 L/kg (Kow method)

Log Koc: 0.964 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1956 days (HL = 0.06374 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.292 (BCF = 1.96)

Log BAF Arnot-Gobas method (upper trophic) = 0.292 (BAF = 1.96)

log Kow used: 1.16 (expkow database)

Volatilization from Water:

Henry LC: 1.07E-012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.054E+008 hours (2.939E+007 days)

Half-Life from Model Lake : 7.695E+009 hours (3.206E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 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 2.01e-005 5.93 1000

Water 20.6 360 1000

Soil 79.3 720 1000

Sediment 0.0957 3.24e+003 0

Persistence Time: 732 hr

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