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CAS Num: 002445-83-2

SMILES : Cc1ccc2C=CC(=O)Oc2c1

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

MOL FOR: C10 H8 O2

MOL WT : 160.17

------------------------------ 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) = 2.06

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

Boiling Pt (deg C): 305.52 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000136 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0181 (Modified Grain method)

MP (exp database): 128 deg C

Subcooled liquid VP: 0.00145 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1189

log Kow used: 2.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 224.71 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 7.67E-006 atm-m3/mole (7.77E-001 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: 2.411E-008 atm-m3/mole (2.443E-003 Pa-m3/mole)

VP: 0.000136 mm Hg (source: MPBPVP)

WS: 1.19E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.06 (KowWin est)

Log Kaw used: -3.504 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.564

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9001

Biowin2 (Non-Linear Model) : 0.9955

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9106 (weeks )

Biowin4 (Primary Survey Model) : 3.7771 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6579

Biowin6 (MITI Non-Linear Model): 0.7451

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2028

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): 0.193 Pa (0.00145 mm Hg)

Log Koa (Koawin est ): 5.564

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

Mackay model : 1.55E-005

Octanol/air (Koa) model: 8.99E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00056

Mackay model : 0.00124

Octanol/air (Koa) model: 7.2E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.3516 E-12 cm3/molecule-sec

Half-Life = 0.654 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.849 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Fraction sorbed to airborne particulates (phi):

0.0009 (Junge-Pankow, Mackay avg)

7.2E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 200.6 L/kg (MCI method)

Log Koc: 2.302 (MCI method)

Koc : 99.76 L/kg (Kow method)

Log Koc: 1.999 (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 = 1.026 (BCF = 10.62 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9176 days (HL = 0.1209 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.973 (BCF = 9.397)

Log BAF Arnot-Gobas method (upper trophic) = 0.973 (BAF = 9.397)

log Kow used: 2.06 (estimated)

Volatilization from Water:

Henry LC: 7.67E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 97.9 hours (4.079 days)

Half-Life from Model Lake : 1174 hours (48.92 days)

Removal In Wastewater Treatment:

Total removal: 2.72 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.20 percent

Total to Air: 0.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.72 7.14 1000

Water 26.1 360 1000

Soil 72.9 720 1000

Sediment 0.25 3.24e+003 0

Persistence Time: 447 hr

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