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CAS Number: 64935-38-2
SMILES : CCCCCC=C(CCCC)C=O
CHEM : (E)-2-butyloct-2-enal
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 4.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0229 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.05 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.5
log Kow used: 4.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.58 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 : 6.38E-004 atm-m3/mole (6.47E+001 Pa-m3/mole)
Group Method: 1.94E-003 atm-m3/mole (1.97E+002 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: 8.451E-004 atm-m3/mole (8.563E+001 Pa-m3/mole)
VP: 0.0229 mm Hg (source: MPBPVP)
WS: 6.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.59 (KowWin est)
Log Kaw used: -1.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.174
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1622
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4153 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3195 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9341
Biowin6 (MITI Non-Linear Model): 0.9561
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2725
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): 3 Pa (0.0225 mm Hg)
Log Koa (Koawin est ): 6.174
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E-006
Octanol/air (Koa) model: 3.66E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.61E-005
Mackay model : 8E-005
Octanol/air (Koa) model: 2.93E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.5930 E-12 cm3/molecule-sec
Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.309 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
5.81E-005 (Junge-Pankow, Mackay avg)
2.93E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 201.1 L/kg (MCI method)
Log Koc: 2.303 (MCI method)
Koc : 1717 L/kg (Kow method)
Log Koc: 3.235 (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 = 1.319 (BCF = 20.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4781 days (HL = 3.007 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.975 (BCF = 943.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.982 (BAF = 959.8)
log Kow used: 4.59 (estimated)
Volatilization from Water:
Henry LC: 0.00194 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.785 hours
Half-Life from Model Lake : 132.7 hours (5.529 days)
Removal In Wastewater Treatment:
Total removal: 72.45 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 52.89 percent
Total to Air: 19.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.03 3.85 1000
Water 32.8 208 1000
Soil 64.9 416 1000
Sediment 0.255 1.87e+003 0
Persistence Time: 157 hr