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CAS Number: 5703-24-2

SMILES : COc1c(ccc(c1)CC(=O))O

CHEM : 2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

MOL FOR: C9 H10 O3

MOL WT : 166.18

------------------------------ 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) = 0.89

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

Boiling Pt (deg C): 290.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000335 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0447 (Modified Grain method)

Subcooled liquid VP: 0.00116 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.121e+004

log Kow used: 0.89 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 88329 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Phenols

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

Bond Method : 3.37E-011 atm-m3/mole (3.42E-006 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: 6.534E-009 atm-m3/mole (6.621E-004 Pa-m3/mole)

VP: 0.000335 mm Hg (source: MPBPVP)

WS: 1.12E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.89 (KowWin est)

Log Kaw used: -8.861 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.751

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2555

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7777 (weeks )

Biowin4 (Primary Survey Model) : 3.8529 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8580

Biowin6 (MITI Non-Linear Model): 0.9268

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7297

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): 0.155 Pa (0.00116 mm Hg)

Log Koa (Koawin est ): 9.751

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

Mackay model : 1.94E-005

Octanol/air (Koa) model: 0.00138

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0007

Mackay model : 0.00155

Octanol/air (Koa) model: 0.0997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.2158 E-12 cm3/molecule-sec

Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.168 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00112 (Junge-Pankow, Mackay avg)

0.0997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 16.97 L/kg (MCI method)

Log Koc: 1.230 (MCI method)

Koc : 25.76 L/kg (Kow method)

Log Koc: 1.411 (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) = -1.5283 days (HL = 0.02963 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.122 (BCF = 1.325)

Log BAF Arnot-Gobas method (upper trophic) = 0.122 (BAF = 1.325)

log Kow used: 0.89 (estimated)

Volatilization from Water:

Henry LC: 3.37E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.24E+007 hours (9.332E+005 days)

Half-Life from Model Lake : 2.443E+008 hours (1.018E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 0.000691 4.33 1000

Water 27.6 360 1000

Soil 72.3 720 1000

Sediment 0.0702 3.24e+003 0

Persistence Time: 665 hr

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