SMILES : O=CCOc(ccc(c1)C)c1
CHEM : Acetaldehyde, (4-methylphenoxy)-
CAS NUM: 067845-46-9
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 240.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0461 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3115
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2808.2 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.29E-006 atm-m3/mole
Group Method: 1.65E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.924E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: -4.029 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.649
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1473
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7566 (weeks )
Biowin4 (Primary Survey Model) : 3.8363 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9957
Biowin6 (MITI Non-Linear Model): 0.9699
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4092
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): 5.89 Pa (0.0442 mm Hg)
Log Koa (Koawin est ): 5.649
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.09E-007
Octanol/air (Koa) model: 1.09E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.84E-005
Mackay model : 4.07E-005
Octanol/air (Koa) model: 8.75E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.8429 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.429 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 40.94
Log Koc: 1.612
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.550 (BCF = 3.545)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 2.29E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 473.6 hours (19.73 days)
Half-Life from Model Lake : 3534 hours (147.3 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.365 2.86 1000
Water 37 360 1000
Soil 62.5 720 1000
Sediment 0.0943 3.24e+003 0
Persistence Time: 384 hr