SMILES : O=Cc(ccc(c1)CC)c1
CHEM : Benzaldehyde, 4-ethyl-
CAS NUM: 004748-78-1
MOL FOR: C9 H10 O1
MOL WT : 134.18
------------------------------ 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) = 2.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 220.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 397.7
log Kow used: 2.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 561.67 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.97E-005 atm-m3/mole
Group Method: 4.66E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.549E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.75 (KowWin est)
Log Kaw used: -3.094 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.844
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0230
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8501 (weeks )
Biowin4 (Primary Survey Model) : 3.7823 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7019
Biowin6 (MITI Non-Linear Model): 0.8546
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3756
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): 15.6 Pa (0.117 mm Hg)
Log Koa (Koawin est ): 5.844
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-007
Octanol/air (Koa) model: 1.71E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.95E-006
Mackay model : 1.54E-005
Octanol/air (Koa) model: 1.37E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.5748 E-12 cm3/molecule-sec
Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.557 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.12E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 102.2
Log Koc: 2.010
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 = 1.416 (BCF = 26.09)
log Kow used: 2.75 (estimated)
Volatilization from Water:
Henry LC: 4.66E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 25.22 hours (1.051 days)
Half-Life from Model Lake : 268.8 hours (11.2 days)
Removal In Wastewater Treatment:
Total removal: 6.37 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.88 percent
Total to Air: 2.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.42 13.1 1000
Water 24.4 360 1000
Soil 74 720 1000
Sediment 0.259 3.24e+003 0
Persistence Time: 431 hr