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CAS Num: 000121-33-5
SMILES : O=Cc(ccc(O)c1OC)c1
CHEM : Benzaldehyde, 4-hydroxy-3-methoxy-
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------------------ 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) = 1.05
Log Kow (Exper. database match) = 1.21
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.000447 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0595 (Modified Grain method)
MP (exp database): 81.5 deg C
BP (exp database): 285 deg C
VP (exp database): 1.18E-04 mm Hg (1.57E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.000427 mm Hg (25 deg C, exp database VP )
: 0.057 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6875
log Kow used: 1.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.1e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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)
Exper Database: 2.15E-09 atm-m3/mole (2.18E-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: 1.302E-008 atm-m3/mole (1.319E-003 Pa-m3/mole)
VP: 0.000447 mm Hg (source: MPBPVP)
WS: 6.88E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.21 (exp database)
Log Kaw used: -7.056 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.266
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): 0.0569 Pa (0.000427 mm Hg)
Log Koa (Koawin est ): 8.266
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.27E-005
Octanol/air (Koa) model: 4.53E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0019
Mackay model : 0.0042
Octanol/air (Koa) model: 0.00361
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3410 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.694 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00305 (Junge-Pankow, Mackay avg)
0.00361 (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 : 38.71 L/kg (Kow method)
Log Koc: 1.588 (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 = 0.465 (BCF = 2.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2345 days (HL = 0.05828 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.312 (BCF = 2.051)
Log BAF Arnot-Gobas method (upper trophic) = 0.312 (BAF = 2.051)
log Kow used: 1.21 (expkow database)
Volatilization from Water:
Henry LC: 2.15E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.359E+005 hours (1.4E+004 days)
Half-Life from Model Lake : 3.664E+006 hours (1.527E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.0439 9.39 1000
Water 30.9 360 1000
Soil 69 720 1000
Sediment 0.0696 3.24e+003 0
Persistence Time: 623 hr