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CAS Number: 102-32-9
SMILES : OC(=O)Cc1ccc(O)c(O)c1
CHEM : 3,4-Dihydroxyphenylacetic acid
MOL FOR: C8 H8 O4
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