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CAS Number: 480-47-7

SMILES : C1C(OC(=O)c2c1cccc2O)c3ccc(cc3)O

CHEM : 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one

MOL FOR: C15 H12 O4

MOL WT : 256.26

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.13

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

Boiling Pt (deg C): 447.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 185.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.21E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 5.62E-008 (Modified Grain method)

Subcooled liquid VP: 2E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.67E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 174.5

log Kow used: 3.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 45.21 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Salicylates

Phenols, Poly

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

Bond Method : 1.86E-011 atm-m3/mole (1.88E-006 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: 8.135E-013 atm-m3/mole (8.243E-008 Pa-m3/mole)

VP: 4.21E-010 mm Hg (source: MPBPVP)

WS: 175 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.13 (KowWin est)

Log Kaw used: -9.119 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.249

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0860

Biowin2 (Non-Linear Model) : 0.9971

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8110 (weeks )

Biowin4 (Primary Survey Model) : 3.7178 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4140

Biowin6 (MITI Non-Linear Model): 0.3845

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4127

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): 2.67E-006 Pa (2E-008 mm Hg)

Log Koa (Koawin est ): 12.249

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

Mackay model : 1.13

Octanol/air (Koa) model: 0.436

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.976

Mackay model : 0.989

Octanol/air (Koa) model: 0.972

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 120.8437 E-12 cm3/molecule-sec

Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.062 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.982 (Junge-Pankow, Mackay avg)

0.972 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7558 L/kg (MCI method)

Log Koc: 3.878 (MCI method)

Koc : 840.4 L/kg (Kow method)

Log Koc: 2.924 (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 = 1.735 (BCF = 54.38 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0514 days (HL = 0.008884 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.794 (BCF = 6.217)

Log BAF Arnot-Gobas method (upper trophic) = 0.794 (BAF = 6.217)

log Kow used: 3.13 (estimated)

Volatilization from Water:

Henry LC: 1.86E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.039E+007 hours (2.1E+006 days)

Half-Life from Model Lake : 5.497E+008 hours (2.29E+007 days)

Removal In Wastewater Treatment:

Total removal: 6.96 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.83 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 0.0161 2.12 1000

Water 15.9 360 1000

Soil 80.5 720 1000

Sediment 3.62 3.24e+003 0

Persistence Time: 768 hr

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