SMILES : O=CC(=Cc(cccc1)c1)CCCC
CHEM : Hexanal, 2-(phenylmethylene)-
CAS NUM: 007492-44-6
MOL FOR: C13 H16 O1
MOL WT : 188.27
------------------------------ 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) = 3.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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)
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 v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.87E-006 atm-m3/mole
Group Method: 7.22E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.113E-005 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1183
Log Koc: 3.073
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 = 2.256 (BCF = 180.2)
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: 170.9 hours (7.121 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 0.353 3.54 1000
Water 23.8 360 1000
Soil 73.7 720 1000
Sediment 2.14 3.24e+003 0
Persistence Time: 468 hr