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CAS Num: 000122-78-1
SMILES : O=CCc(cccc1)c1
CHEM : Benzeneacetaldehyde
MOL FOR: C8 H8 O1
MOL WT : 120.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.43):
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)
VP (Pa, 25 deg C) : 47.2 (Modified Grain method)
MP (exp database): 33.5 deg C
BP (exp database): 195 deg C
VP (exp database): 3.92E-01 mm Hg (5.23E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.476 mm Hg (25 deg C, exp database VP )
: 63.4 Pa (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 v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.48E-006 atm-m3/mole (5.55E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.849E-005 atm-m3/mole (1.874E+000 Pa-m3/mole)
VP: 0.354 mm Hg (source: MPBPVP)
WS: 3.03E+003 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
5.29E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.2 L/kg (MCI method)
Log Koc: 1.305 (MCI method)
Koc : 47.91 L/kg (Kow method)
Log Koc: 1.680 (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 v3.00):
Log BCF from regression-based method = 0.841 (BCF = 6.941 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9091 days (HL = 0.1233 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.760 (BCF = 5.757)
Log BAF Arnot-Gobas method (upper trophic) = 0.760 (BAF = 5.757)
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: 118.2 hours (4.926 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 1.14 9.76 1000
Water 35.8 360 1000
Soil 63 720 1000
Sediment 0.0958 3.24e+003 0
Persistence Time: 388 hr