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CAS Number: 18529-47-0
SMILES : O(C(=O)C=C1)c(cc(OC)c2C=CC(O)(C)C)c1c2
CHEM : 2H-1-Benzopyran-2-one, 6-(3-hydroxy-3-methyl-1-butenyl)-7-methoxy-, (
E)- (9CI)
MOL FOR: C15 H16 O4
MOL WT : 260.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 406.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.81E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 9.08E-007 (Modified Grain method)
Subcooled liquid VP: 1.23E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.64E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 707.9
log Kow used: 2.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 388.93 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.13E-011 atm-m3/mole (2.16E-006 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: 3.295E-012 atm-m3/mole (3.338E-007 Pa-m3/mole)
VP: 6.81E-009 mm Hg (source: MPBPVP)
WS: 708 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (KowWin est)
Log Kaw used: -9.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.370
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7458
Biowin2 (Non-Linear Model) : 0.9805
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4939 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6248 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5868
Biowin6 (MITI Non-Linear Model): 0.3993
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1281
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): 1.64E-005 Pa (1.23E-007 mm Hg)
Log Koa (Koawin est ): 11.370
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.183
Octanol/air (Koa) model: 0.0575
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.869
Mackay model : 0.936
Octanol/air (Koa) model: 0.822
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.2861 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 96.8861 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.438 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.150000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 8.731 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.902 (Junge-Pankow, Mackay avg)
0.822 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 86.84 L/kg (MCI method)
Log Koc: 1.939 (MCI method)
Koc : 60.49 L/kg (Kow method)
Log Koc: 1.782 (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 v3.01):
Log BCF from regression-based method = 1.194 (BCF = 15.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8883 days (HL = 0.1293 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.169 (BCF = 14.75)
Log BAF Arnot-Gobas method (upper trophic) = 1.169 (BAF = 14.75)
log Kow used: 2.31 (estimated)
Volatilization from Water:
Henry LC: 2.13E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.435E+007 hours (1.848E+006 days)
Half-Life from Model Lake : 4.838E+008 hours (2.016E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.66 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.56 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 0.00162 2.16 1000
Water 18.1 900 1000
Soil 81.8 1.8e+003 1000
Sediment 0.11 8.1e+003 0
Persistence Time: 1.56e+003 hr