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CAS Number: 40105-60-0

SMILES : CC(=CCc1c(cc(c2c1OCC(C2(=O))c3ccc(cc3O)O)O)O)C

CHEM :

MOL FOR: C20 H20 O6

MOL WT : 356.38

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 4.49

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

Boiling Pt (deg C): 553.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 237.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.52E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 1E-011 (Modified Grain method)

Subcooled liquid VP: 1.49E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.99E-009 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3.183

log Kow used: 4.49 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15.559 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.08E-020 atm-m3/mole (1.10E-015 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: 1.108E-014 atm-m3/mole (1.123E-009 Pa-m3/mole)

VP: 7.52E-014 mm Hg (source: MPBPVP)

WS: 3.18 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.49 (KowWin est)

Log Kaw used: -18.355 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 22.845

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2892

Biowin2 (Non-Linear Model) : 0.9894

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4068 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4102 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2159

Biowin6 (MITI Non-Linear Model): 0.0612

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0075

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): 1.99E-009 Pa (1.49E-011 mm Hg)

Log Koa (Koawin est ): 22.845

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

Mackay model : 1.51E+003

Octanol/air (Koa) model: 1.72E+010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 315.9784 E-12 cm3/molecule-sec

Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.372 Min

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):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6.491E+004 L/kg (MCI method)

Log Koc: 4.812 (MCI method)

Koc : 2.126E+004 L/kg (Kow method)

Log Koc: 4.328 (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 v3.01):

Log BCF from regression-based method = 2.041 (BCF = 110 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2632 days (HL = 0.005455 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.6)

Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.6)

log Kow used: 4.49 (estimated)

Volatilization from Water:

Henry LC: 1.08E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.023E+017 hours (4.264E+015 days)

Half-Life from Model Lake : 1.116E+018 hours (4.652E+016 days)

Removal In Wastewater Treatment:

Total removal: 55.50 percent

Total biodegradation: 0.52 percent

Total sludge adsorption: 54.98 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 5.74e-009 0.358 1000

Water 7.09 900 1000

Soil 68 1.8e+003 1000

Sediment 24.9 8.1e+003 0

Persistence Time: 2.42e+003 hr

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