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CAS Number: 1878-84-8
SMILES : O=C(O)COc(ccc(O)c1)c1
CHEM : Acetic acid, (4-hydroxyphenoxy)-
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) = 0.85
Log Kow (Exper. database match) = 0.65
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 326.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.85E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00247 (Modified Grain method)
Subcooled liquid VP: 0.000142 mm Hg (25 deg C, Mod-Grain method)
: 0.0189 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.65e+005
log Kow used: 0.65 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.557e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.75E-012 atm-m3/mole (1.77E-007 Pa-m3/mole)
Group Method: 9.30E-012 atm-m3/mole (9.42E-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: 2.481E-011 atm-m3/mole (2.514E-006 Pa-m3/mole)
VP: 1.85E-005 mm Hg (source: MPBPVP)
WS: 1.65E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.65 (exp database)
Log Kaw used: -10.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.795
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9879
Biowin2 (Non-Linear Model) : 0.9881
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1904 (weeks )
Biowin4 (Primary Survey Model) : 4.1075 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7348
Biowin6 (MITI Non-Linear Model): 0.8216
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9259
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): 0.0189 Pa (0.000142 mm Hg)
Log Koa (Koawin est ): 10.795
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000158
Octanol/air (Koa) model: 0.0153
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00569
Mackay model : 0.0125
Octanol/air (Koa) model: 0.551
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.7614 E-12 cm3/molecule-sec
Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.802 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0091 (Junge-Pankow, Mackay avg)
0.551 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.49 L/kg (MCI method)
Log Koc: 1.161 (MCI method)
Koc : 5.471 L/kg (Kow method)
Log Koc: 0.738 (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) = -1.2683 days (HL = 0.05391 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.085 (BCF = 1.215)
Log BAF Arnot-Gobas method (upper trophic) = 0.085 (BAF = 1.215)
log Kow used: 0.65 (expkow database)
Volatilization from Water:
Henry LC: 1.75E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.338E+008 hours (1.808E+007 days)
Half-Life from Model Lake : 4.733E+009 hours (1.972E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 3.65e-005 7.6 1000
Water 28.5 360 1000
Soil 71.4 720 1000
Sediment 0.0695 3.24e+003 0
Persistence Time: 657 hr