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CAS Number: 81-81-2

SMILES : c1ccc2C(O)=C(C(c3ccccc3)CC(=O)C)C(=O)Oc2c1

CHEM : 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-

MOL FOR: C19 H16 O4

MOL WT : 308.34

------------------------------ 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) = 2.23

Log Kow (Exper. database match) = 2.70

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 494.37 (Adapted Stein & Brown method)

Melting Pt (deg C): 197.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.12E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.49E-009 (Modified Grain method)

MP (exp database): 161 deg C

VP (exp database): 1.16E-07 mm Hg (1.55E-005 Pa) at 21 deg C

Subcooled liquid VP: 2.57E-006 mm Hg (21 deg C, exp database VP )

: 0.000342 Pa (21 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 54.27

log Kow used: 2.70 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 17 mg/L (20 deg C)

Exper. Ref: TOMLIN,C (1997)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.0927 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Vinyl/Allyl Alcohols

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

Bond Method : 2.28E-013 atm-m3/mole (2.31E-008 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 2.77E-09 atm-m3/mole (2.81E-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: 8.373E-014 atm-m3/mole (8.484E-009 Pa-m3/mole)

VP: 1.12E-011 mm Hg (source: MPBPVP)

WS: 54.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.70 (exp database)

Log Kaw used: -6.946 (exp database)

Log Koa (KOAWIN v1.10 estimate): 9.646

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1233

Biowin2 (Non-Linear Model) : 0.9968

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7426 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6754 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5315

Biowin6 (MITI Non-Linear Model): 0.4257

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0268

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): 0.000343 Pa (2.57E-006 mm Hg)

Log Koa (Koawin est ): 9.646

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

Mackay model : 0.00875

Octanol/air (Koa) model: 0.00109

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.24

Mackay model : 0.412

Octanol/air (Koa) model: 0.08

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.6862 E-12 cm3/molecule-sec

Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.391 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

0.326 (Junge-Pankow, Mackay avg)

0.08 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 426.1 L/kg (MCI method)

Log Koc: 2.630 (MCI method)

Koc : 137.1 L/kg (Kow method)

Log Koc: 2.137 (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 = 1.448 (BCF = 28.08 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0794 days (HL = 0.0833 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.301 (BCF = 20)

Log BAF Arnot-Gobas method (upper trophic) = 1.301 (BAF = 20)

log Kow used: 2.70 (expkow database)

Volatilization from Water:

Henry LC: 2.77E-009 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3.712E+005 hours (1.546E+004 days)

Half-Life from Model Lake : 4.049E+006 hours (1.687E+005 days)

Removal In Wastewater Treatment:

Total removal: 3.81 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.70 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 0.0593 1.42 1000

Water 18.9 900 1000

Soil 80.6 1.8e+003 1000

Sediment 0.446 8.1e+003 0

Persistence Time: 1.06e+003 hr

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