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CAS Number: 613-45-6
SMILES : COc1ccc(C(=O))c(OC)c1
CHEM : 2,4-DIMETHOXYBENZALDEHYD
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 1.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00119 (Modified Grain method)
VP (Pa, 25 deg C) : 0.159 (Modified Grain method)
MP (exp database): 72 deg C
BP (exp database): 290 deg C
Subcooled liquid VP: 0.00331 mm Hg (25 deg C, Mod-Grain method)
: 0.442 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1615
log Kow used: 1.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1778.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.70E-008 atm-m3/mole (4.76E-003 Pa-m3/mole)
Group Method: 1.86E-005 atm-m3/mole (1.88E+000 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: 1.611E-007 atm-m3/mole (1.633E-002 Pa-m3/mole)
VP: 0.00119 mm Hg (source: MPBPVP)
WS: 1.62E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.87 (KowWin est)
Log Kaw used: -5.716 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2169
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7380 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9589 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0451
Biowin6 (MITI Non-Linear Model): 0.9712
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8692
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.441 Pa (0.00331 mm Hg)
Log Koa (Koawin est ): 7.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.8E-006
Octanol/air (Koa) model: 9.46E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000245
Mackay model : 0.000544
Octanol/air (Koa) model: 0.000756
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.6352 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.328 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000394 (Junge-Pankow, Mackay avg)
0.000756 (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 : 69.5 L/kg (Kow method)
Log Koc: 1.842 (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 v3.01):
Log BCF from regression-based method = 0.902 (BCF = 7.983 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4185 days (HL = 0.3815 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.905 (BCF = 8.04)
Log BAF Arnot-Gobas method (upper trophic) = 0.905 (BAF = 8.04)
log Kow used: 1.87 (estimated)
Volatilization from Water:
Henry LC: 1.86E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 41.89 hours (1.746 days)
Half-Life from Model Lake : 565.1 hours (23.55 days)
Removal In Wastewater Treatment:
Total removal: 3.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 percent
Total to Air: 1.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.297 2.66 1000
Water 44.1 900 1000
Soil 55.5 1.8e+003 1000
Sediment 0.105 8.1e+003 0
Persistence Time: 556 hr