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CAS Number: 90-33-5

SMILES : c1(O)cc2OC(=O)C=C(C)c2cc1

CHEM : 2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-

MOL FOR: C10 H8 O3

MOL WT : 176.17

------------------------------ 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) = 1.58

Log Kow (Exper. database match) = 1.90

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

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

Boiling Pt (deg C): 343.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 111.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.32E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000111 (Modified Grain method)

MP (exp database): 195.5 deg C

Subcooled liquid VP: 5.17E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00689 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5210

log Kow used: 1.90 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11240 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Phenols

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

Bond Method : 1.13E-009 atm-m3/mole (1.15E-004 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: 3.702E-011 atm-m3/mole (3.751E-006 Pa-m3/mole)

VP: 8.32E-007 mm Hg (source: MPBPVP)

WS: 5.21E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.90 (exp database)

Log Kaw used: -7.335 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.235

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9537

Biowin2 (Non-Linear Model) : 0.9959

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0064 (weeks )

Biowin4 (Primary Survey Model) : 3.8622 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6272

Biowin6 (MITI Non-Linear Model): 0.6863

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6493

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): 0.00689 Pa (5.17E-005 mm Hg)

Log Koa (Koawin est ): 9.235

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

Mackay model : 0.000435

Octanol/air (Koa) model: 0.000422

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0155

Mackay model : 0.0336

Octanol/air (Koa) model: 0.0326

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 63.0057 E-12 cm3/molecule-sec

Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.037 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

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0246 (Junge-Pankow, Mackay avg)

0.0326 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 263 L/kg (MCI method)

Log Koc: 2.420 (MCI method)

Koc : 119.5 L/kg (Kow method)

Log Koc: 2.077 (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 = 0.921 (BCF = 8.33 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4253 days (HL = 0.03756 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.678 (BCF = 4.765)

Log BAF Arnot-Gobas method (upper trophic) = 0.678 (BAF = 4.765)

log Kow used: 1.90 (expkow database)

Volatilization from Water:

Henry LC: 1.13E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.877E+005 hours (2.865E+004 days)

Half-Life from Model Lake : 7.502E+006 hours (3.126E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.16 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.07 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 0.0198 1.35 1000

Water 18.6 360 1000

Soil 81.2 720 1000

Sediment 0.219 3.24e+003 0

Persistence Time: 700 hr

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