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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

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