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CAS Num: 015174-69-3

SMILES : O=Cc1cc(C)c(O)cc1

CHEM : 4-Hydroxy-3-methylbenzaldehyde


MOL WT : 136.15

------------------------------ 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) = 1.78

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

Boiling Pt (deg C): 257.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000881 (Modified Grain method)

VP (Pa, 25 deg C) : 0.118 (Modified Grain method)

MP (exp database): 119 deg C

Subcooled liquid VP: 0.00753 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.002e+004

log Kow used: 1.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6257 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)


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

Bond Method : 1.54E-009 atm-m3/mole (1.56E-004 Pa-m3/mole)

Group Method: 3.70E-009 atm-m3/mole (3.75E-004 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: 1.575E-008 atm-m3/mole (1.596E-003 Pa-m3/mole)

VP: 0.000881 mm Hg (source: MPBPVP)

WS: 1E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.78 (KowWin est)

Log Kaw used: -7.201 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.981

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1378

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9021 (weeks )

Biowin4 (Primary Survey Model) : 3.8191 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8488

Biowin6 (MITI Non-Linear Model): 0.9238

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3813

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 Pa (0.00753 mm Hg)

Log Koa (Koawin est ): 8.981

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

Mackay model : 2.99E-006

Octanol/air (Koa) model: 0.000235

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000108

Mackay model : 0.000239

Octanol/air (Koa) model: 0.0185

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.6076 E-12 cm3/molecule-sec

Half-Life = 0.349 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.193 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000173 (Junge-Pankow, Mackay avg)

0.0185 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 23.31 L/kg (MCI method)

Log Koc: 1.368 (MCI method)

Koc : 70.35 L/kg (Kow method)

Log Koc: 1.847 (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 = 0.840 (BCF = 6.913 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1039 days (HL = 0.07872 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.711 (BCF = 5.141)

Log BAF Arnot-Gobas method (upper trophic) = 0.711 (BAF = 5.141)

log Kow used: 1.78 (estimated)

Volatilization from Water:

Henry LC: 3.7E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.846E+005 hours (7693 days)

Half-Life from Model Lake : 2.014E+006 hours (8.393E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.09 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.99 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 0.0683 8.39 1000

Water 26.4 360 1000

Soil 73.4 720 1000

Sediment 0.0742 3.24e+003 0

Persistence Time: 648 hr

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