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CAS Num: 050542-90-0
SMILES : O=C1C=C(C)c2ccc(OCC=C(C)CCC=C(C)C)cc2O1
CHEM : 2H-1-Benzopyran-2-one, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-4-methyl-
MOL FOR: C20 H24 O3
MOL WT : 312.41
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 6.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 437.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.26E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.01E-006 (Modified Grain method)
Subcooled liquid VP: 9.94E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000133 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04837
log Kow used: 6.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.064041 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.89E-006 atm-m3/mole (9.01E-001 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: 4.470E-007 atm-m3/mole (4.529E-002 Pa-m3/mole)
VP: 5.26E-008 mm Hg (source: MPBPVP)
WS: 0.0484 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.24 (KowWin est)
Log Kaw used: -3.440 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.680
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9049
Biowin2 (Non-Linear Model) : 0.9926
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5909 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7031 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5148
Biowin6 (MITI Non-Linear Model): 0.2865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4388
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): 0.000133 Pa (9.94E-007 mm Hg)
Log Koa (Koawin est ): 9.680
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0226
Octanol/air (Koa) model: 0.00117
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.45
Mackay model : 0.644
Octanol/air (Koa) model: 0.0859
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 233.6047 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.549 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 99.650002 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 16.560 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.547 (Junge-Pankow, Mackay avg)
0.0859 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.154E+004 L/kg (MCI method)
Log Koc: 4.333 (MCI method)
Koc : 2.328E+004 L/kg (Kow method)
Log Koc: 4.367 (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 = 3.786 (BCF = 6114 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9692 days (HL = 9.315 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.405 (BCF = 2542)
Log BAF Arnot-Gobas method (upper trophic) = 4.231 (BAF = 1.701e+004)
log Kow used: 6.24 (estimated)
Volatilization from Water:
Henry LC: 8.89E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 118.2 hours (4.925 days)
Half-Life from Model Lake : 1438 hours (59.91 days)
Removal In Wastewater Treatment:
Total removal: 92.95 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.17 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00889 0.221 1000
Water 13.8 900 1000
Soil 70.5 1.8e+003 1000
Sediment 15.7 8.1e+003 0
Persistence Time: 1.23e+003 hr