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CAS Number: 84697-09-6
SMILES : CCCCCC(=Cc1ccc(cc1)C)C=O
CHEM : (2E)-2-[(4-methylphenyl)methylidene]heptanal
MOL FOR: C15 H20 O1
MOL WT : 216.33
------------------------------ 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) = 4.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 318.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000339 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0452 (Modified Grain method)
Subcooled liquid VP: 0.000718 mm Hg (25 deg C, Mod-Grain method)
: 0.0957 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.462
log Kow used: 4.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5902 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 : 8.60E-006 atm-m3/mole (8.72E-001 Pa-m3/mole)
Group Method: 1.09E-005 atm-m3/mole (1.11E+000 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: 3.919E-005 atm-m3/mole (3.971E+000 Pa-m3/mole)
VP: 0.000339 mm Hg (source: MPBPVP)
WS: 2.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (KowWin est)
Log Kaw used: -3.454 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.334
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0923
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9669 (weeks )
Biowin4 (Primary Survey Model) : 3.9328 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7586
Biowin6 (MITI Non-Linear Model): 0.8289
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1617
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): 0.0957 Pa (0.000718 mm Hg)
Log Koa (Koawin est ): 8.334
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.13E-005
Octanol/air (Koa) model: 5.3E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00113
Mackay model : 0.0025
Octanol/air (Koa) model: 0.00422
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.6367 E-12 cm3/molecule-sec
Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.266 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):
0.00182 (Junge-Pankow, Mackay avg)
0.00422 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1094 L/kg (MCI method)
Log Koc: 3.039 (MCI method)
Koc : 2484 L/kg (Kow method)
Log Koc: 3.395 (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 = 2.885 (BCF = 767.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8571 days (HL = 7.196 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.312 (BCF = 2051)
Log BAF Arnot-Gobas method (upper trophic) = 3.378 (BAF = 2389)
log Kow used: 4.88 (estimated)
Volatilization from Water:
Henry LC: 1.09E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 80.5 hours (3.354 days)
Half-Life from Model Lake : 1002 hours (41.73 days)
Removal In Wastewater Treatment:
Total removal: 73.60 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 72.82 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.345 3.33 1000
Water 24.2 360 1000
Soil 74.6 720 1000
Sediment 0.921 3.24e+003 0
Persistence Time: 459 hr