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CAS Number: 7492-44-6
SMILES : O=CC(=Cc(cccc1)c1)CCCC
CHEM : Hexanal, 2-(phenylmethylene)-
MOL FOR: C13 H16 O1
MOL WT : 188.27
------------------------------ 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) = 3.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00332 (Modified Grain method)
VP (Pa, 25 deg C) : 0.443 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 26.42
log Kow used: 3.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56.167 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 : 5.87E-006 atm-m3/mole (5.95E-001 Pa-m3/mole)
Group Method: 7.22E-006 atm-m3/mole (7.31E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.113E-005 atm-m3/mole (3.154E+000 Pa-m3/mole)
VP: 0.00332 mm Hg (source: MPBPVP)
WS: 26.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (KowWin est)
Log Kaw used: -3.620 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.460
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1791
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1258 (weeks )
Biowin4 (Primary Survey Model) : 4.0467 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7594
Biowin6 (MITI Non-Linear Model): 0.8546
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3068
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): 0.443 Pa (0.00332 mm Hg)
Log Koa (Koawin est ): 7.460
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.78E-006
Octanol/air (Koa) model: 7.08E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000245
Mackay model : 0.000542
Octanol/air (Koa) model: 0.000566
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.1351 E-12 cm3/molecule-sec
Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.462 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):
0.000393 (Junge-Pankow, Mackay avg)
0.000566 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 374.3 L/kg (MCI method)
Log Koc: 2.573 (MCI method)
Koc : 660.4 L/kg (Kow method)
Log Koc: 2.820 (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 = 2.200 (BCF = 158.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1580 days (HL = 1.439 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.519 (BCF = 330)
Log BAF Arnot-Gobas method (upper trophic) = 2.519 (BAF = 330.3)
log Kow used: 3.84 (estimated)
Volatilization from Water:
Henry LC: 7.22E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 112.7 hours (4.694 days)
Half-Life from Model Lake : 1344 hours (56.01 days)
Removal In Wastewater Treatment:
Total removal: 23.60 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.02 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 0.368 3.54 1000
Water 25.3 360 1000
Soil 74 720 1000
Sediment 0.393 3.24e+003 0
Persistence Time: 452 hr