SMILES : O=C(Oc(c(ccc1)C2)c1)C2
CHEM : 2H-1-Benzopyran-2-one, 3,4-dihydro-
CAS NUM: 000119-84-6
MOL FOR: C9 H8 O2
MOL WT : 148.16
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
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)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 814.09 mg/L
Wat Sol (Exper. database match) = 3000.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.15E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.397E-007 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 146.1
Log Koc: 2.165
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
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: 37.49 hours (1.562 days)
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 5.76 50.7 1000
Water 43.3 360 1000
Soil 50.9 720 1000
Sediment 0.0862 3.24e+003 0
Persistence Time: 321 hr