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CAS Num: 000613-70-7
SMILES : COc1ccccc1OC(=O)C
CHEM : Phenol, 2-methoxy-, acetate
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ 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) = 1.67
Log Kow (Exper. database match) = 1.38
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 235.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.05 (Modified Grain method)
VP (Pa, 25 deg C) : 6.67 (Modified Grain method)
MP (exp database): 31.5 deg C
BP (exp database): 123-124 @ 13 mm Hg deg C
Subcooled liquid VP: 0.0572 mm Hg (25 deg C, Mod-Grain method)
: 7.62 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4249
log Kow used: 1.38 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1505.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.83E-006 atm-m3/mole (3.89E-001 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: 2.573E-006 atm-m3/mole (2.607E-001 Pa-m3/mole)
VP: 0.05 mm Hg (source: MPBPVP)
WS: 4.25E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.38 (exp database)
Log Kaw used: -3.805 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.185
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9745
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9140 (weeks )
Biowin4 (Primary Survey Model) : 3.9141 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7904
Biowin6 (MITI Non-Linear Model): 0.8825
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6451
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): 7.63 Pa (0.0572 mm Hg)
Log Koa (Koawin est ): 5.185
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.93E-007
Octanol/air (Koa) model: 3.76E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.42E-005
Mackay model : 3.15E-005
Octanol/air (Koa) model: 3.01E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.6668 E-12 cm3/molecule-sec
Half-Life = 0.642 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.701 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.28E-005 (Junge-Pankow, Mackay avg)
3.01E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.13 L/kg (MCI method)
Log Koc: 1.614 (MCI method)
Koc : 47.72 L/kg (Kow method)
Log Koc: 1.679 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec
Kb Half-Life at pH 8: 6.143 days
Kb Half-Life at pH 7: 61.430 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.578 (BCF = 3.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2410 days (HL = 0.05741 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.408 (BCF = 2.559)
Log BAF Arnot-Gobas method (upper trophic) = 0.408 (BAF = 2.559)
log Kow used: 1.38 (expkow database)
Volatilization from Water:
Henry LC: 3.83E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 198.4 hours (8.266 days)
Half-Life from Model Lake : 2272 hours (94.68 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.5 15.4 1000
Water 31.5 360 1000
Soil 66.8 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 418 hr