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CAS Number: 484-14-0
SMILES : CC(=CCc1c(ccc2c1OC(=O)C=C2)O)C
CHEM : 7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
MOL FOR: C14 H14 O3
MOL WT : 230.27
------------------------------ 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) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 139.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.09E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.79E-005 (Modified Grain method)
Subcooled liquid VP: 2.95E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000394 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 148.1
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 237.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.57E-009 atm-m3/mole (2.61E-004 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: 4.276E-010 atm-m3/mole (4.332E-005 Pa-m3/mole)
VP: 2.09E-007 mm Hg (source: MPBPVP)
WS: 148 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -6.979 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.369
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9826
Biowin2 (Non-Linear Model) : 0.9951
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8121 (weeks )
Biowin4 (Primary Survey Model) : 3.7156 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4152
Biowin6 (MITI Non-Linear Model): 0.2795
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3963
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): 0.000393 Pa (2.95E-006 mm Hg)
Log Koa (Koawin est ): 10.369
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00763
Octanol/air (Koa) model: 0.00574
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.216
Mackay model : 0.379
Octanol/air (Koa) model: 0.315
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.8955 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.924 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.297 (Junge-Pankow, Mackay avg)
0.315 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2606 L/kg (MCI method)
Log Koc: 3.416 (MCI method)
Koc : 797 L/kg (Kow method)
Log Koc: 2.901 (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 = 1.901 (BCF = 79.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0894 days (HL = 0.08139 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.484 (BCF = 30.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.484 (BAF = 30.49)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 2.57E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.457E+005 hours (1.44E+004 days)
Half-Life from Model Lake : 3.771E+006 hours (1.571E+005 days)
Removal In Wastewater Treatment:
Total removal: 10.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 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 0.0258 0.459 1000
Water 20.5 360 1000
Soil 77.8 720 1000
Sediment 1.71 3.24e+003 0
Persistence Time: 573 hr