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CAS Number: 482-44-0


CHEM : 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

MOL FOR: C16 H24 O4

MOL WT : 280.37

------------------------------ 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) = 1.64

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 387.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 109.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.95E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000394 (Modified Grain method)

MP (exp database): 102 deg C

Subcooled liquid VP: 1.66E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00222 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 635.5

log Kow used: 1.64 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 413.37 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Ethers

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.08E-009 atm-m3/mole (6.16E-004 Pa-m3/mole)

Group Method: 6.00E-011 atm-m3/mole (6.08E-006 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.712E-009 atm-m3/mole (1.735E-004 Pa-m3/mole)

VP: 2.95E-006 mm Hg (source: MPBPVP)

WS: 636 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.64 (KowWin est)

Log Kaw used: -6.605 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.245

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0935

Biowin2 (Non-Linear Model) : 0.0229

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7025 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6527 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4420

Biowin6 (MITI Non-Linear Model): 0.0908

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1161

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): 0.00221 Pa (1.66E-005 mm Hg)

Log Koa (Koawin est ): 8.245

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00136

Octanol/air (Koa) model: 4.32E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0467

Mackay model : 0.0978

Octanol/air (Koa) model: 0.00344

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 143.0886 E-12 cm3/molecule-sec

Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.897 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0722 (Junge-Pankow, Mackay avg)

0.00344 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 388.2 L/kg (MCI method)

Log Koc: 2.589 (MCI method)

Koc : 38.5 L/kg (Kow method)

Log Koc: 1.585 (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 = 0.748 (BCF = 5.601 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7542 days (HL = 0.1761 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.678 (BCF = 4.761)

Log BAF Arnot-Gobas method (upper trophic) = 0.678 (BAF = 4.761)

log Kow used: 1.64 (estimated)

Volatilization from Water:

Henry LC: 6.08E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.612E+005 hours (6718 days)

Half-Life from Model Lake : 1.759E+006 hours (7.33E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.02 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.93 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 0.0152 0.472 1000

Water 17.6 900 1000

Soil 82 1.8e+003 1000

Sediment 0.38 8.1e+003 0

Persistence Time: 1.17e+003 hr

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