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CAS Number: 66642-86-2
SMILES : CCC=CCC=CC=CC=O
CHEM : (2E,4E,7Z)-deca-2,4,7-trienal
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0654 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.72 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 164.6
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 889.85 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 : 1.93E-004 atm-m3/mole (1.96E+001 Pa-m3/mole)
Group Method: 1.04E-005 atm-m3/mole (1.06E+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: 7.853E-005 atm-m3/mole (7.958E+000 Pa-m3/mole)
VP: 0.0654 mm Hg (source: MPBPVP)
WS: 165 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -2.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.223
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0691
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1879 (weeks )
Biowin4 (Primary Survey Model) : 4.0967 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8130
Biowin6 (MITI Non-Linear Model): 0.8789
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1722
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): 8.27 Pa (0.062 mm Hg)
Log Koa (Koawin est ): 5.223
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.63E-007
Octanol/air (Koa) model: 4.1E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.31E-005
Mackay model : 2.9E-005
Octanol/air (Koa) model: 3.28E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.5933 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 131.1933 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.039 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.978 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.842400 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.842400 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.987 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.320 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.11E-005 (Junge-Pankow, Mackay avg)
3.28E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 65.7 L/kg (MCI method)
Log Koc: 1.818 (MCI method)
Koc : 264 L/kg (Kow method)
Log Koc: 2.422 (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 = 1.724 (BCF = 52.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2031 days (HL = 1.596 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.062 (BCF = 115.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.062 (BAF = 115.4)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 1.04E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 70.25 hours (2.927 days)
Half-Life from Model Lake : 869.1 hours (36.21 days)
Removal In Wastewater Treatment:
Total removal: 7.38 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.69 percent
Total to Air: 0.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.125 1.02 1000
Water 29.6 360 1000
Soil 70.1 720 1000
Sediment 0.134 3.24e+003 0
Persistence Time: 415 hr