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CAS Num: 000119-84-6

SMILES : O=C(Oc(c(ccc1)C2)c1)C2

CHEM : 2H-1-Benzopyran-2-one, 3,4-dihydro-


MOL WT : 148.16

------------------------------ 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) = 0.97

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

Boiling Pt (deg C): 288.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 39.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00827 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.1 (Mean VP of Antoine & Grain methods)

MP (exp database): 25 deg C

BP (exp database): 272 deg C

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

Water Solubility at 25 deg C (mg/L): 1.154e+004

log Kow used: 0.97 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 3000 mg/L (37 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 814.09 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.15E-005 atm-m3/mole (3.20E+000 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: 1.397E-007 atm-m3/mole (1.416E-002 Pa-m3/mole)

VP: 0.00827 mm Hg (source: MPBPVP)

WS: 1.15E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.97 (KowWin est)

Log Kaw used: -2.890 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.860

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9059

Biowin2 (Non-Linear Model) : 0.9962

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9371 (weeks )

Biowin4 (Primary Survey Model) : 3.7944 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6120

Biowin6 (MITI Non-Linear Model): 0.7836

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3844

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): 1.14 Pa (0.00852 mm Hg)

Log Koa (Koawin est ): 3.860

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

Mackay model : 2.64E-006

Octanol/air (Koa) model: 1.78E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.54E-005

Mackay model : 0.000211

Octanol/air (Koa) model: 1.42E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.0637 E-12 cm3/molecule-sec

Half-Life = 2.112 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.347 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000153 (Junge-Pankow, Mackay avg)

1.42E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 125.1 L/kg (MCI method)

Log Koc: 2.097 (MCI method)

Koc : 24.89 L/kg (Kow method)

Log Koc: 1.396 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3072 days (HL = 0.04929 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.185 (BCF = 1.531)

Log BAF Arnot-Gobas method (upper trophic) = 0.185 (BAF = 1.531)

log Kow used: 0.97 (estimated)

Volatilization from Water:

Henry LC: 3.15E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 23.87 hours

Half-Life from Model Lake : 362.4 hours (15.1 days)

Removal In Wastewater Treatment:

Total removal: 3.55 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 1.69 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.62 50.7 1000

Water 25.9 360 1000

Soil 70.3 720 1000

Sediment 0.176 3.24e+003 0

Persistence Time: 436 hr

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