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CAS Number: 122397-96-0


CHEM : 4-hydroxy-3-methoxybenzaldehyde - (2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (1:1)

MOL FOR: C12 H22 O3

MOL WT : 214.31

------------------------------ 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) = 3.28

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

Boiling Pt (deg C): 271.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 34.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00703 (Modified Grain method)

VP (Pa, 25 deg C) : 0.938 (Modified Grain method)

Subcooled liquid VP: 0.00856 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 58.66

log Kow used: 3.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 389.43 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.10E-006 atm-m3/mole (1.11E-001 Pa-m3/mole)

Group Method: 6.14E-007 atm-m3/mole (6.23E-002 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: 3.379E-005 atm-m3/mole (3.424E+000 Pa-m3/mole)

VP: 0.00703 mm Hg (source: MPBPVP)

WS: 58.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.28 (KowWin est)

Log Kaw used: -4.347 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.627

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5808

Biowin2 (Non-Linear Model) : 0.9212

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1555 (weeks )

Biowin4 (Primary Survey Model) : 4.0268 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7023

Biowin6 (MITI Non-Linear Model): 0.7079

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0966

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): 1.14 Pa (0.00856 mm Hg)

Log Koa (Koawin est ): 7.627

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

Mackay model : 2.63E-006

Octanol/air (Koa) model: 1.04E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.49E-005

Mackay model : 0.00021

Octanol/air (Koa) model: 0.000831

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.6025 E-12 cm3/molecule-sec

Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.325 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000153 (Junge-Pankow, Mackay avg)

0.000831 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 159.8 L/kg (MCI method)

Log Koc: 2.204 (MCI method)

Koc : 383 L/kg (Kow method)

Log Koc: 2.583 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.276E-002 L/mol-sec

Kb Half-Life at pH 8: 1.722 years

Kb Half-Life at pH 7: 17.218 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.829 (BCF = 67.48 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9282 days (HL = 0.118 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.598 (BCF = 39.61)

Log BAF Arnot-Gobas method (upper trophic) = 1.598 (BAF = 39.61)

log Kow used: 3.28 (estimated)

Volatilization from Water:

Henry LC: 1.1E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 780.7 hours (32.53 days)

Half-Life from Model Lake : 8639 hours (360 days)

Removal In Wastewater Treatment:

Total removal: 8.97 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.76 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.639 6.65 1000

Water 26.7 360 1000

Soil 72.4 720 1000

Sediment 0.216 3.24e+003 0

Persistence Time: 453 hr

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