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CAS Number: 482-45-1
SMILES : o(cc1)c(cc(OC(=O)C=2)c3C2)c1c3OCC=C(C)C
CHEM : 7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE, 4-[(3-METHYL-2-BUTENYL)OXY]-
MOL FOR: C16 H14 O4
MOL WT : 270.29
------------------------------ 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) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 419.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-005 (Modified Grain method)
Subcooled liquid VP: 2.8E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000373 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.782
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9937 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 : 1.29E-007 atm-m3/mole (1.31E-002 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: 6.444E-009 atm-m3/mole (6.529E-004 Pa-m3/mole)
VP: 1.41E-007 mm Hg (source: MPBPVP)
WS: 7.78 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: -5.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.218
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9250
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6840 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7639 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5405
Biowin6 (MITI Non-Linear Model): 0.3557
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5459
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): 0.000373 Pa (2.8E-006 mm Hg)
Log Koa (Koawin est ): 9.218
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00804
Octanol/air (Koa) model: 0.000406
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.225
Mackay model : 0.391
Octanol/air (Koa) model: 0.0314
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 198.4206 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.647 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):
0.308 (Junge-Pankow, Mackay avg)
0.0314 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4500 L/kg (MCI method)
Log Koc: 3.653 (MCI method)
Koc : 1244 L/kg (Kow method)
Log Koc: 3.095 (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 = 2.270 (BCF = 186.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5248 days (HL = 0.2987 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.048 (BCF = 111.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.048 (BAF = 111.8)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 1.29E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7463 hours (311 days)
Half-Life from Model Lake : 8.156E+004 hours (3398 days)
Removal In Wastewater Treatment:
Total removal: 27.40 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.10 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 0.0177 0.414 1000
Water 16.9 900 1000
Soil 78.7 1.8e+003 1000
Sediment 4.38 8.1e+003 0
Persistence Time: 1.11e+003 hr