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CAS Number: 5779-72-6
SMILES : c(c(c(c1)C)C)c(c1C(=O))C
CHEM : BENZALDEHYDE, 2,4,5-TRIMETHYL-
MOL FOR: C10 H12 O1
MOL WT : 148.21
------------------------------ 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) = 3.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0408 (Modified Grain method)
VP (Pa, 25 deg C) : 5.44 (Modified Grain method)
Subcooled liquid VP: 0.0458 mm Hg (25 deg C, Mod-Grain method)
: 6.11 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 106
log Kow used: 3.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 190.09 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.81E-005 atm-m3/mole (1.83E+000 Pa-m3/mole)
Group Method: 3.46E-005 atm-m3/mole (3.50E+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: 7.506E-005 atm-m3/mole (7.606E+000 Pa-m3/mole)
VP: 0.0408 mm Hg (source: MPBPVP)
WS: 106 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.35 (KowWin est)
Log Kaw used: -3.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.481
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1256
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6694 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6250 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8234
Biowin6 (MITI Non-Linear Model): 0.8959
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3475
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): 6.11 Pa (0.0458 mm Hg)
Log Koa (Koawin est ): 6.481
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.91E-007
Octanol/air (Koa) model: 7.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.77E-005
Mackay model : 3.93E-005
Octanol/air (Koa) model: 5.94E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.6504 E-12 cm3/molecule-sec
Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.667 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.85E-005 (Junge-Pankow, Mackay avg)
5.94E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 47.68 L/kg (MCI method)
Log Koc: 1.678 (MCI method)
Koc : 353.8 L/kg (Kow method)
Log Koc: 2.549 (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 = 1.879 (BCF = 75.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2627 days (HL = 0.5462 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.066 (BCF = 116.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.066 (BAF = 116.4)
log Kow used: 3.35 (estimated)
Volatilization from Water:
Henry LC: 3.46E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 21.84 hours
Half-Life from Model Lake : 340.4 hours (14.18 days)
Removal In Wastewater Treatment:
Total removal: 11.64 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.79 percent
Total to Air: 1.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.926 11.3 1000
Water 29.1 900 1000
Soil 69.8 1.8e+003 1000
Sediment 0.122 8.1e+003 0
Persistence Time: 693 hr