SMILES : O=CCc(cccc1)c1
CHEM : Benzeneacetaldehyde
CAS NUM: 000122-78-1
MOL FOR: C8 H8 O1
MOL WT : 120.15
------------------------------ 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) = 1.54
Log Kow (Exper. database match) = 1.78
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 201.51 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.354 (Modified Grain method)
MP (exp database): 33.5 deg C
BP (exp database): 195 deg C
VP (exp database): 3.92E-01 mm Hg at 25 deg C
Subcooled liquid VP: 0.476 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3026
log Kow used: 1.78 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4774.7 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.48E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.849E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (exp database)
Log Kaw used: -3.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.430
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1577
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9031 (weeks )
Biowin4 (Primary Survey Model) : 3.8074 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7515
Biowin6 (MITI Non-Linear Model): 0.9069
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5779
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): 63.5 Pa (0.476 mm Hg)
Log Koa (Koawin est ): 5.430
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.73E-008
Octanol/air (Koa) model: 6.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.71E-006
Mackay model : 3.78E-006
Octanol/air (Koa) model: 5.29E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.3055 E-12 cm3/molecule-sec
Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.879 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.74E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 60.26
Log Koc: 1.780
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 = 0.671 (BCF = 4.684)
log Kow used: 1.78 (expkow database)
Volatilization from Water:
Henry LC: 5.48E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 178.9 hours (7.453 days)
Half-Life from Model Lake : 1382 hours (57.57 days)
Removal In Wastewater Treatment:
Total removal: 2.39 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.12 9.76 1000
Water 34.6 360 1000
Soil 64.2 720 1000
Sediment 0.099 3.24e+003 0
Persistence Time: 395 hr