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CAS Number: 1878-85-9
SMILES : COc1ccccc1OCC(=O)(O)
CHEM : 2-Methoxyphenoxyacetic acid
MOL FOR: C9 H10 O4
MOL WT : 182.18
------------------------------ 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) = 0.89
Log Kow (Exper. database match) = 0.98
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000212 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0283 (Modified Grain method)
Subcooled liquid VP: 0.000954 mm Hg (25 deg C, Mod-Grain method)
: 0.127 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.942e+004
log Kow used: 0.98 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6379.4 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 : 9.93E-010 atm-m3/mole (1.01E-004 Pa-m3/mole)
Group Method: 6.14E-008 atm-m3/mole (6.23E-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: 2.617E-009 atm-m3/mole (2.651E-004 Pa-m3/mole)
VP: 0.000212 mm Hg (source: MPBPVP)
WS: 1.94E+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: -7.392 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.372
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9973
Biowin2 (Non-Linear Model) : 0.9962
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0449 (weeks )
Biowin4 (Primary Survey Model) : 4.1247 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8245
Biowin6 (MITI Non-Linear Model): 0.8782
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9436
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): 0.127 Pa (0.000954 mm Hg)
Log Koa (Koawin est ): 8.372
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.36E-005
Octanol/air (Koa) model: 5.78E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000851
Mackay model : 0.00188
Octanol/air (Koa) model: 0.0046
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.2238 E-12 cm3/molecule-sec
Half-Life = 0.442 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.299 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00137 (Junge-Pankow, Mackay avg)
0.0046 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 6.451 L/kg (Kow method)
Log Koc: 0.810 (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) = -0.5544 days (HL = 0.279 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.261 (BCF = 1.823)
Log BAF Arnot-Gobas method (upper trophic) = 0.261 (BAF = 1.823)
log Kow used: 0.98 (expkow database)
Volatilization from Water:
Henry LC: 9.93E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.958E+005 hours (3.316E+004 days)
Half-Life from Model Lake : 8.682E+006 hours (3.617E+005 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 0.0208 10.6 1000
Water 30.7 360 1000
Soil 69.2 720 1000
Sediment 0.0691 3.24e+003 0
Persistence Time: 633 hr