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CAS Num: 001080-12-2

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

CHEM : 3-Buten-2-one, 4-(4-hydroxy-3-methoxyphenyl)-

MOL FOR: C11 H12 O3

MOL WT : 192.22

------------------------------ 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) = 1.38

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

Boiling Pt (deg C): 315.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 92.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.49E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00332 (Modified Grain method)

MP (exp database): 129 deg C

Subcooled liquid VP: 0.000273 mm Hg (25 deg C, Mod-Grain method)

: 0.0364 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3163

log Kow used: 1.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3161.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Ketones

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

Bond Method : 7.20E-012 atm-m3/mole (7.30E-007 Pa-m3/mole)

Group Method: 2.39E-011 atm-m3/mole (2.42E-006 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: 1.991E-009 atm-m3/mole (2.017E-004 Pa-m3/mole)

VP: 2.49E-005 mm Hg (source: MPBPVP)

WS: 3.16E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.38 (KowWin est)

Log Kaw used: -9.531 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.911

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9106

Biowin2 (Non-Linear Model) : 0.9518

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7502 (weeks )

Biowin4 (Primary Survey Model) : 3.6650 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5553

Biowin6 (MITI Non-Linear Model): 0.5194

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1104

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): 0.0364 Pa (0.000273 mm Hg)

Log Koa (Koawin est ): 10.911

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

Mackay model : 8.24E-005

Octanol/air (Koa) model: 0.02

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00297

Mackay model : 0.00655

Octanol/air (Koa) model: 0.615

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 78.9348 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 85.7748 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.496 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.835000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00476 (Junge-Pankow, Mackay avg)

0.615 (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 : 127.9 L/kg (Kow method)

Log Koc: 2.107 (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 = 0.579 (BCF = 3.793 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2680 days (HL = 0.05394 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.403 (BCF = 2.53)

Log BAF Arnot-Gobas method (upper trophic) = 0.403 (BAF = 2.53)

log Kow used: 1.38 (estimated)

Volatilization from Water:

Henry LC: 2.39E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.396E+007 hours (1.415E+006 days)

Half-Life from Model Lake : 3.705E+008 hours (1.544E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.000434 2.44 1000

Water 18.5 360 1000

Soil 81.4 720 1000

Sediment 0.137 3.24e+003 0

Persistence Time: 754 hr

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