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CAS Number: 485-72-3

SMILES : c1cc(OC)ccc1C2=COc3cc(O)ccc3C2(=O)

CHEM : 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-

MOL FOR: C16 H12 O4

MOL WT : 268.27

------------------------------ 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) = 3.11

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

Boiling Pt (deg C): 418.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 171.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.71E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 2.27E-007 (Modified Grain method)

MP (exp database): 256.5 deg C

Subcooled liquid VP: 5.73E-007 mm Hg (25 deg C, Mod-Grain method)

: 7.64E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 157.3

log Kow used: 3.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 53.285 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

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

Bond Method : 2.22E-013 atm-m3/mole (2.25E-008 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: 3.837E-012 atm-m3/mole (3.888E-007 Pa-m3/mole)

VP: 1.71E-009 mm Hg (source: MPBPVP)

WS: 157 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.11 (KowWin est)

Log Kaw used: -11.042 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.152

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0063

Biowin2 (Non-Linear Model) : 0.9845

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5240 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6324 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5506

Biowin6 (MITI Non-Linear Model): 0.4103

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0598

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): 7.64E-005 Pa (5.73E-007 mm Hg)

Log Koa (Koawin est ): 14.152

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

Mackay model : 0.0393

Octanol/air (Koa) model: 34.8

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.586

Mackay model : 0.759

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 231.3846 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.555 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec

Half-Life = 0.109 Days (at 7E11 mol/cm3)

Half-Life = 2.619 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.673 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1162 L/kg (MCI method)

Log Koc: 3.065 (MCI method)

Koc : 1317 L/kg (Kow method)

Log Koc: 3.120 (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 = 1.133 (BCF = 13.59 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2104 days (HL = 0.616 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.948 (BCF = 88.62)

Log BAF Arnot-Gobas method (upper trophic) = 1.948 (BAF = 88.62)

log Kow used: 3.11 (estimated)

Volatilization from Water:

Henry LC: 2.22E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.32E+009 hours (1.8E+008 days)

Half-Life from Model Lake : 4.712E+010 hours (1.963E+009 days)

Removal In Wastewater Treatment:

Total removal: 6.74 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.61 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 3.24e-005 0.779 1000

Water 11.7 900 1000

Soil 87.6 1.8e+003 1000

Sediment 0.757 8.1e+003 0

Persistence Time: 1.83e+003 hr

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