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CAS Number: 491-31-6
SMILES : O=C(OC=Cc1cccc2)c12
CHEM : 1H-2-Benzopyran-1-one
MOL FOR: C9 H6 O2
MOL WT : 146.15
------------------------------ 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) = 1.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00257 (Modified Grain method)
VP (Pa, 25 deg C) : 0.343 (Modified Grain method)
MP (exp database): 47 deg C
BP (exp database): 286 deg C
Subcooled liquid VP: 0.00409 mm Hg (25 deg C, Mod-Grain method)
: 0.545 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2520
log Kow used: 1.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 916.26 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.69E-005 atm-m3/mole (4.75E+000 Pa-m3/mole)
Group Method: 3.70E-006 atm-m3/mole (3.75E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.961E-007 atm-m3/mole (1.987E-002 Pa-m3/mole)
VP: 0.00257 mm Hg (source: MPBPVP)
WS: 2.52E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.75 (KowWin est)
Log Kaw used: -2.717 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.467
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8521
Biowin2 (Non-Linear Model) : 0.9934
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0164 (weeks )
Biowin4 (Primary Survey Model) : 3.8658 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6663
Biowin6 (MITI Non-Linear Model): 0.7842
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4792
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): 0.545 Pa (0.00409 mm Hg)
Log Koa (Koawin est ): 4.467
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.5E-006
Octanol/air (Koa) model: 7.19E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000199
Mackay model : 0.00044
Octanol/air (Koa) model: 5.76E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.0711 E-12 cm3/molecule-sec
Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.210 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):
0.000319 (Junge-Pankow, Mackay avg)
5.76E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 127.6 L/kg (MCI method)
Log Koc: 2.106 (MCI method)
Koc : 67.22 L/kg (Kow method)
Log Koc: 1.827 (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 = 0.822 (BCF = 6.644 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8011 days (HL = 0.1581 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.758 (BCF = 5.728)
Log BAF Arnot-Gobas method (upper trophic) = 0.758 (BAF = 5.728)
log Kow used: 1.75 (estimated)
Volatilization from Water:
Henry LC: 3.7E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 192.5 hours (8.022 days)
Half-Life from Model Lake : 2202 hours (91.74 days)
Removal In Wastewater Treatment:
Total removal: 2.28 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 0.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.354 3.31 1000
Water 27.4 360 1000
Soil 72 720 1000
Sediment 0.189 3.24e+003 0
Persistence Time: 440 hr