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CAS Num: 000122-48-5

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

CHEM : 2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-

MOL FOR: C11 H14 O3

MOL WT : 194.23

------------------------------ 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) = 1.31

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

Boiling Pt (deg C): 310.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 91.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000253 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0338 (Modified Grain method)

MP (exp database): 40.5 deg C

BP (exp database): 187.5 @ 14 mm Hg deg C

Subcooled liquid VP: 0.00035 mm Hg (25 deg C, Mod-Grain method)

: 0.0467 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3571

log Kow used: 1.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12763 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 3.27E-011 atm-m3/mole (3.31E-006 Pa-m3/mole)

Group Method: 1.17E-010 atm-m3/mole (1.19E-005 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: 1.811E-008 atm-m3/mole (1.835E-003 Pa-m3/mole)

VP: 0.000253 mm Hg (source: MPBPVP)

WS: 3.57E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.31 (KowWin est)

Log Kaw used: -8.874 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.184

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9643

Biowin2 (Non-Linear Model) : 0.9716

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6709 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5936 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5307

Biowin6 (MITI Non-Linear Model): 0.5664

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1617

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0467 Pa (0.00035 mm Hg)

Log Koa (Koawin est ): 10.184

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

Mackay model : 6.43E-005

Octanol/air (Koa) model: 0.00375

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00232

Mackay model : 0.00512

Octanol/air (Koa) model: 0.231

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.3616 E-12 cm3/molecule-sec

Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.030 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00372 (Junge-Pankow, Mackay avg)

0.231 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 141.7 L/kg (MCI method)

Log Koc: 2.151 (MCI method)

Koc : 117 L/kg (Kow method)

Log Koc: 2.068 (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 = 0.530 (BCF = 3.392 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6278 days (HL = 0.02356 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.267 (BCF = 1.849)

Log BAF Arnot-Gobas method (upper trophic) = 0.267 (BAF = 1.849)

log Kow used: 1.31 (estimated)

Volatilization from Water:

Henry LC: 1.17E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.974E+006 hours (2.906E+005 days)

Half-Life from Model Lake : 7.608E+007 hours (3.17E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.93 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 0.000958 6.06 1000

Water 15.7 900 1000

Soil 84.2 1.8e+003 1000

Sediment 0.138 8.1e+003 0

Persistence Time: 1.66e+003 hr

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