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CAS Number: 102-32-9

SMILES : OC(=O)Cc1ccc(O)c(O)c1

CHEM : 3,4-Dihydroxyphenylacetic acid


MOL WT : 168.15

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 0.47

Log Kow (Exper. database match) = 0.98

Exper. Ref: SANGSTER (1994)

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

Boiling Pt (deg C): 350.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 136.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.91E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000132 (Modified Grain method)

MP (exp database): 128.5 deg C

Subcooled liquid VP: 1.07E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00143 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8.623e+004

log Kow used: 0.98 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly -acid

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

Bond Method : 4.79E-016 atm-m3/mole (4.85E-011 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: 2.543E-012 atm-m3/mole (2.576E-007 Pa-m3/mole)

VP: 9.91E-007 mm Hg (source: MPBPVP)

WS: 8.62E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.98 (exp database)

Log Kaw used: -13.708 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.688

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0265

Biowin2 (Non-Linear Model) : 0.9749

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2301 (weeks )

Biowin4 (Primary Survey Model) : 4.0016 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4905

Biowin6 (MITI Non-Linear Model): 0.5047

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7762

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): 0.00143 Pa (1.07E-005 mm Hg)

Log Koa (Koawin est ): 14.688

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

Mackay model : 0.0021

Octanol/air (Koa) model: 120

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0706

Mackay model : 0.144

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.5562 E-12 cm3/molecule-sec

Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.245 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.107 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 49.77 L/kg (MCI method)

Log Koc: 1.697 (MCI method)

Koc : 10.75 L/kg (Kow method)

Log Koc: 1.031 (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) = -2.0193 days (HL = 0.009566 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.064 (BCF = 1.157)

Log BAF Arnot-Gobas method (upper trophic) = 0.064 (BAF = 1.157)

log Kow used: 0.98 (expkow database)

Volatilization from Water:

Henry LC: 4.79E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.585E+012 hours (6.604E+010 days)

Half-Life from Model Lake : 1.729E+013 hours (7.205E+011 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 9.75e-009 6.49 1000

Water 21.9 360 1000

Soil 78 720 1000

Sediment 0.085 3.24e+003 0

Persistence Time: 719 hr

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