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CAS Num: 006248-20-0
SMILES : O=Cc(c(O)c(c(O)c1)C)c1
CHEM : Benzaldehyde, 2,4-dihydroxy-3-methyl-
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) = 2.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 304.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 100.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.46E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00461 (Modified Grain method)
Subcooled liquid VP: 0.000189 mm Hg (25 deg C, Mod-Grain method)
: 0.0252 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4779
log Kow used: 2.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40406 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.02E-010 atm-m3/mole (2.05E-005 Pa-m3/mole)
Group Method: 4.55E-013 atm-m3/mole (4.62E-008 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: 1.449E-009 atm-m3/mole (1.469E-004 Pa-m3/mole)
VP: 3.46E-005 mm Hg (source: MPBPVP)
WS: 4.78E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.07 (KowWin est)
Log Kaw used: -8.083 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.153
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2460
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9232 (weeks )
Biowin4 (Primary Survey Model) : 3.8357 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8572
Biowin6 (MITI Non-Linear Model): 0.9169
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5575
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): 0.0252 Pa (0.000189 mm Hg)
Log Koa (Koawin est ): 10.153
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000119
Octanol/air (Koa) model: 0.00349
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00428
Mackay model : 0.00943
Octanol/air (Koa) model: 0.218
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 217.2940 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.591 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00686 (Junge-Pankow, Mackay avg)
0.218 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.18 L/kg (MCI method)
Log Koc: 1.494 (MCI method)
Koc : 149.4 L/kg (Kow method)
Log Koc: 2.174 (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 = 1.035 (BCF = 10.85 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7928 days (HL = 0.01611 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.578 (BCF = 3.782)
Log BAF Arnot-Gobas method (upper trophic) = 0.578 (BAF = 3.782)
log Kow used: 2.07 (estimated)
Volatilization from Water:
Henry LC: 2.02E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.575E+006 hours (1.49E+005 days)
Half-Life from Model Lake : 3.9E+007 hours (1.625E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.22 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 0.00386 1.18 1000
Water 24.4 360 1000
Soil 75.5 720 1000
Sediment 0.0764 3.24e+003 0
Persistence Time: 683 hr