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CAS Number: 31575-93-6

SMILES : CC(C)(C(COc1c2c(cc3c1occ3)C=CC(=O)O2)O)O

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

MOL FOR: C16 H16 O6

MOL WT : 304.30

------------------------------ 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) = 1.40

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

Boiling Pt (deg C): 474.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 195.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.29E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 8.39E-010 (Modified Grain method)

Subcooled liquid VP: 3.88E-010 mm Hg (25 deg C, Mod-Grain method)

: 5.17E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 744.4

log Kow used: 1.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2256.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.66E-013 atm-m3/mole (1.69E-008 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: 3.383E-015 atm-m3/mole (3.428E-010 Pa-m3/mole)

VP: 6.29E-012 mm Hg (source: MPBPVP)

WS: 744 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.40 (KowWin est)

Log Kaw used: -11.168 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.568

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8836

Biowin2 (Non-Linear Model) : 0.9880

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5566 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6908 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6112

Biowin6 (MITI Non-Linear Model): 0.4253

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2521

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): 5.17E-008 Pa (3.88E-010 mm Hg)

Log Koa (Koawin est ): 12.568

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

Mackay model : 58

Octanol/air (Koa) model: 0.908

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.986

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 145.6090 E-12 cm3/molecule-sec

Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.881 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.986 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 24.44 L/kg (MCI method)

Log Koc: 1.388 (MCI method)

Koc : 7.361 L/kg (Kow method)

Log Koc: 0.867 (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 = 0.332 (BCF = 2.15 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0455 days (HL = 0.009005 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.173 (BCF = 1.489)

Log BAF Arnot-Gobas method (upper trophic) = 0.173 (BAF = 1.489)

log Kow used: 1.40 (estimated)

Volatilization from Water:

Henry LC: 1.66E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.153E+009 hours (2.564E+008 days)

Half-Life from Model Lake : 6.712E+010 hours (2.797E+009 days)

Removal In Wastewater Treatment:

Total removal: 1.95 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.00484 1.55 1000

Water 27.8 900 1000

Soil 72.2 1.8e+003 1000

Sediment 0.0852 8.1e+003 0

Persistence Time: 1.26e+003 hr

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