SMILES : O=CCC(c(cccc1)c1)C
CHEM : Benzenepropanal, .beta.-methyl-
CAS NUM: 016251-77-7
MOL FOR: C10 H12 O1
MOL WT : 148.21
------------------------------ 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) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 228.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0852 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 623.9
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 832.31 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.65E-006 atm-m3/mole
Group Method: 2.45E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.663E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -3.404 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.854
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1444
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8411 (weeks )
Biowin4 (Primary Survey Model) : 3.7669 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7638
Biowin6 (MITI Non-Linear Model): 0.9091
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5647
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): 10.7 Pa (0.0801 mm Hg)
Log Koa (Koawin est ): 5.854
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E-007
Octanol/air (Koa) model: 1.75E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.01E-005
Mackay model : 2.25E-005
Octanol/air (Koa) model: 1.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.9808 E-12 cm3/molecule-sec
Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.777 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.63E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 183.7
Log Koc: 2.264
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 = 1.187 (BCF = 15.38)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 2.45E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 440 hours (18.33 days)
Half-Life from Model Lake : 3289 hours (137.1 days)
Removal In Wastewater Treatment:
Total removal: 3.10 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.86 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.748 7.56 1000
Water 27.6 360 1000
Soil 71.5 720 1000
Sediment 0.178 3.24e+003 0
Persistence Time: 443 hr