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CAS Number: 26643-91-4
SMILES : O=CC(c(cccc1)c1)=CC(C)C
CHEM : Benzeneacetaldehyde, a-(2-methylpropylidene)-
MOL FOR: C12 H14 O1
MOL WT : 174.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0126 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.68 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 93.9
log Kow used: 3.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 300 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.42E-006 atm-m3/mole (4.48E-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: 3.076E-005 atm-m3/mole (3.117E+000 Pa-m3/mole)
VP: 0.0126 mm Hg (source: MPBPVP)
WS: 93.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.27 (KowWin est)
Log Kaw used: -3.743 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.013
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0773
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8584 (weeks )
Biowin4 (Primary Survey Model) : 3.7979 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6026
Biowin6 (MITI Non-Linear Model): 0.6915
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3012
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): 1.69 Pa (0.0127 mm Hg)
Log Koa (Koawin est ): 7.013
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E-006
Octanol/air (Koa) model: 2.53E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.4E-005
Mackay model : 0.000142
Octanol/air (Koa) model: 0.000202
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.5317 E-12 cm3/molecule-sec
Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.540 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec
Half-Life = 0.525 Days (at 7E11 mol/cm3)
Half-Life = 12.593 Hrs
Fraction sorbed to airborne particulates (phi):
0.000103 (Junge-Pankow, Mackay avg)
0.000202 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 176.3 L/kg (MCI method)
Log Koc: 2.246 (MCI method)
Koc : 319.6 L/kg (Kow method)
Log Koc: 2.505 (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 = 1.827 (BCF = 67.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0324 days (HL = 0.9282 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.119 (BCF = 131.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.119 (BAF = 131.5)
log Kow used: 3.27 (estimated)
Volatilization from Water:
Henry LC: 4.42E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 176.2 hours (7.342 days)
Half-Life from Model Lake : 2033 hours (84.7 days)
Removal In Wastewater Treatment:
Total removal: 8.98 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.60 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.381 3.62 1000
Water 26.6 360 1000
Soil 72.8 720 1000
Sediment 0.231 3.24e+003 0
Persistence Time: 445 hr