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CAS Num: 000122-59-8
SMILES : O=C(O)COc(cccc1)c1
CHEM : Acetic acid, phenoxy-
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.33
Log Kow (Exper. database match) = 1.34
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 283.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000832 (Modified Grain method)
VP (Pa, 25 deg C) : 0.111 (Modified Grain method)
MP (exp database): 98.5 deg C
BP (exp database): 285 deg C
Subcooled liquid VP: 0.00431 mm Hg (25 deg C, Mod-Grain method)
: 0.575 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.322e+004
log Kow used: 1.34 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.2e+004 mg/L (10 deg C)
Exper. Ref: CHIOU,CT ET AL. (1977)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11323 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.68E-008 atm-m3/mole (1.70E-003 Pa-m3/mole)
Group Method: 7.56E-008 atm-m3/mole (7.66E-003 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: 1.260E-008 atm-m3/mole (1.277E-003 Pa-m3/mole)
VP: 0.000832 mm Hg (source: MPBPVP)
WS: 1.32E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.34 (exp database)
Log Kaw used: -6.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.503
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0078
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1914 (weeks )
Biowin4 (Primary Survey Model) : 4.0958 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7264
Biowin6 (MITI Non-Linear Model): 0.8349
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9679
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): 0.575 Pa (0.00431 mm Hg)
Log Koa (Koawin est ): 7.503
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.22E-006
Octanol/air (Koa) model: 7.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000189
Mackay model : 0.000417
Octanol/air (Koa) model: 0.000625
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.2971 E-12 cm3/molecule-sec
Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.881 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000303 (Junge-Pankow, Mackay avg)
0.000625 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.28 L/kg (MCI method)
Log Koc: 1.052 (MCI method)
Koc : 8.971 L/kg (Kow method)
Log Koc: 0.953 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8793 days (HL = 0.132 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.446 (BCF = 2.794)
Log BAF Arnot-Gobas method (upper trophic) = 0.446 (BAF = 2.794)
log Kow used: 1.34 (expkow database)
Volatilization from Water:
Henry LC: 1.68E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.299E+004 hours (1791 days)
Half-Life from Model Lake : 4.691E+005 hours (1.954E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 0.268 9.76 1000
Water 32.1 360 1000
Soil 67.6 720 1000
Sediment 0.0739 3.24e+003 0
Persistence Time: 554 hr