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CAS Num: 000494-08-6

SMILES : O=Cc(cc2)cc(OC)c2OC1OC(CO)C(O)C(O)C1O

CHEM : Glucovanillin

MOL FOR: C14 H18 O8

MOL WT : 314.29

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -1.22

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

Boiling Pt (deg C): 501.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 213.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.22E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 4.29E-011 (Modified Grain method)

MP (exp database): 189 deg C

Subcooled liquid VP: 1.68E-011 mm Hg (25 deg C, Mod-Grain method)

: 2.24E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.105e+005

log Kow used: -1.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.70E-019 atm-m3/mole (1.72E-014 Pa-m3/mole)

Group Method: 8.29E-026 atm-m3/mole (8.40E-021 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: 1.205E-018 atm-m3/mole (1.221E-013 Pa-m3/mole)

VP: 3.22E-013 mm Hg (source: MPBPVP)

WS: 1.11E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.22 (KowWin est)

Log Kaw used: -17.158 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.938

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.4339

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0419 (weeks )

Biowin4 (Primary Survey Model) : 4.2532 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.3617

Biowin6 (MITI Non-Linear Model): 0.9485

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.4459

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.24E-009 Pa (1.68E-011 mm Hg)

Log Koa (Koawin est ): 15.938

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

Mackay model : 1.34E+003

Octanol/air (Koa) model: 2.13E+003

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 = 89.1784 E-12 cm3/molecule-sec

Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.439 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.1657 L/kg (Kow method)

Log Koc: -0.781 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1747 days (HL = 0.006688 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8944)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8944)

log Kow used: -1.22 (estimated)

Volatilization from Water:

Henry LC: 1.7E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.106E+015 hours (2.544E+014 days)

Half-Life from Model Lake : 6.661E+016 hours (2.775E+015 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 1.39e-007 2.88 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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