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CAS Number: 621-59-0
SMILES : O=Cc(ccc(OC)c1O)c1
CHEM : Benzaldehyde, 3-hydroxy-4-methoxy-
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------------------ 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) = 1.05
Log Kow (Exper. database match) = 0.97
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 274.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000376 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0501 (Modified Grain method)
MP (exp database): 114 deg C
BP (exp database): 179 @ 15 mm Hg deg C
Subcooled liquid VP: 0.00284 mm Hg (25 deg C, Mod-Grain method)
: 0.379 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.102e+004
log Kow used: 0.97 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11030 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 : 8.27E-011 atm-m3/mole (8.38E-006 Pa-m3/mole)
Group Method: 2.81E-009 atm-m3/mole (2.85E-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: 6.831E-009 atm-m3/mole (6.921E-004 Pa-m3/mole)
VP: 0.000376 mm Hg (source: MPBPVP)
WS: 1.1E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.97 (exp database)
Log Kaw used: -8.471 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.441
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2075
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8835 (weeks )
Biowin4 (Primary Survey Model) : 3.9417 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9554
Biowin6 (MITI Non-Linear Model): 0.9555
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8515
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): 0.379 Pa (0.00284 mm Hg)
Log Koa (Koawin est ): 9.441
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.92E-006
Octanol/air (Koa) model: 0.000678
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000286
Mackay model : 0.000633
Octanol/air (Koa) model: 0.0514
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.4700 E-12 cm3/molecule-sec
Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.953 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00046 (Junge-Pankow, Mackay avg)
0.0514 (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 : 28.52 L/kg (Kow method)
Log Koc: 1.455 (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) = -1.3082 days (HL = 0.04918 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.186 (BCF = 1.535)
Log BAF Arnot-Gobas method (upper trophic) = 0.186 (BAF = 1.535)
log Kow used: 0.97 (expkow database)
Volatilization from Water:
Henry LC: 2.81E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.57E+005 hours (1.071E+004 days)
Half-Life from Model Lake : 2.804E+006 hours (1.168E+005 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 0.0562 7.91 1000
Water 31.1 360 1000
Soil 68.8 720 1000
Sediment 0.07 3.24e+003 0
Persistence Time: 615 hr