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CAS Num: 015174-69-3
SMILES : O=Cc1cc(C)c(O)cc1
CHEM : 4-Hydroxy-3-methylbenzaldehyde
MOL FOR: C8 H8 O2
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)
Phenols
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