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CAS Number: 16499-05-1
SMILES : O=C3Oc2cc1OC(CC(=O)c1cc2C=C3)(C)C
CHEM : 8,8-dimethyl-7H-pyrano[5,6-g]chromene-2,6-dione
MOL FOR: C14 H12 O4
MOL WT : 244.25
------------------------------ 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) = 2.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 400.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.29E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.72E-005 (Modified Grain method)
Subcooled liquid VP: 8.07E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00108 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 467.2
log Kow used: 2.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 199.37 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.82E-010 atm-m3/mole (5.89E-005 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: 2.951E-010 atm-m3/mole (2.990E-005 Pa-m3/mole)
VP: 4.29E-007 mm Hg (source: MPBPVP)
WS: 467 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (KowWin est)
Log Kaw used: -7.624 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.654
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7603
Biowin2 (Non-Linear Model) : 0.9757
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5069 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6258 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7592
Biowin6 (MITI Non-Linear Model): 0.7405
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1572
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00108 Pa (8.07E-006 mm Hg)
Log Koa (Koawin est ): 9.654
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00279
Octanol/air (Koa) model: 0.00111
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0915
Mackay model : 0.182
Octanol/air (Koa) model: 0.0813
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.6910 E-12 cm3/molecule-sec
Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.810 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):
0.137 (Junge-Pankow, Mackay avg)
0.0813 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 78.84 L/kg (MCI method)
Log Koc: 1.897 (MCI method)
Koc : 171.3 L/kg (Kow method)
Log Koc: 2.234 (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 = 0.423 (BCF = 2.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4603 days (HL = 0.03465 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.741 (BCF = 5.51)
Log BAF Arnot-Gobas method (upper trophic) = 0.741 (BAF = 5.51)
log Kow used: 2.03 (estimated)
Volatilization from Water:
Henry LC: 5.82E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.572E+006 hours (6.551E+004 days)
Half-Life from Model Lake : 1.715E+007 hours (7.146E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.27 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.18 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 0.00557 4.82 1000
Water 18.7 900 1000
Soil 81.2 1.8e+003 1000
Sediment 0.106 8.1e+003 0
Persistence Time: 1.53e+003 hr