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CAS Num: 000498-02-2

SMILES : O=C(c(ccc(O)c1OC)c1)C

CHEM : Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-

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) = 1.02

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 281.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 73.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0001 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0134 (Modified Grain method)

MP (exp database): 115 deg C

BP (exp database): 297 deg C

Subcooled liquid VP: 0.000777 mm Hg (25 deg C, Mod-Grain method)

: 0.104 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 8653

log Kow used: 1.02 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 5000 mg/L (20 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.1375e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.04E-011 atm-m3/mole (6.12E-006 Pa-m3/mole)

Group Method: 1.09E-009 atm-m3/mole (1.11E-004 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: 2.527E-009 atm-m3/mole (2.560E-004 Pa-m3/mole)

VP: 0.0001 mm Hg (source: MPBPVP)

WS: 8.65E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.02 (KowWin est)

Log Kaw used: -8.607 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.627

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9230

Biowin2 (Non-Linear Model) : 0.9662

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8077 (weeks )

Biowin4 (Primary Survey Model) : 3.7026 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6204

Biowin6 (MITI Non-Linear Model): 0.6840

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2575

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): 0.104 Pa (0.000777 mm Hg)

Log Koa (Koawin est ): 9.627

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.9E-005

Octanol/air (Koa) model: 0.00104

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00104

Mackay model : 0.00231

Octanol/air (Koa) model: 0.0768

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.3513 E-12 cm3/molecule-sec

Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.693 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00168 (Junge-Pankow, Mackay avg)

0.0768 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 43.54 L/kg (MCI method)

Log Koc: 1.639 (MCI method)

Koc : 80.85 L/kg (Kow method)

Log Koc: 1.908 (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 = -0.246 (BCF = 0.5672 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5108 days (HL = 0.03085 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.171 (BCF = 1.482)

Log BAF Arnot-Gobas method (upper trophic) = 0.171 (BAF = 1.482)

log Kow used: 1.02 (estimated)

Volatilization from Water:

Henry LC: 1.09E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.924E+005 hours (2.885E+004 days)

Half-Life from Model Lake : 7.554E+006 hours (3.147E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 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 0.0205 9.39 1000

Water 22.7 360 1000

Soil 77.2 720 1000

Sediment 0.0824 3.24e+003 0

Persistence Time: 702 hr

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