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CAS Number: 23313-79-3
SMILES : CCC=CCCC=CC=O
CHEM :
MOL FOR: C9 H14 O1
MOL WT : 138.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 208.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.233 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 31.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 318.8
log Kow used: 2.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1274.4 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 : 2.03E-004 atm-m3/mole (2.06E+001 Pa-m3/mole)
Group Method: 3.38E-005 atm-m3/mole (3.42E+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: 1.329E-004 atm-m3/mole (1.347E+001 Pa-m3/mole)
VP: 0.233 mm Hg (source: MPBPVP)
WS: 319 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (KowWin est)
Log Kaw used: -2.081 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.921
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0748
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2144 (weeks )
Biowin4 (Primary Survey Model) : 4.1140 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8858
Biowin6 (MITI Non-Linear Model): 0.9371
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3452
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): 28.7 Pa (0.215 mm Hg)
Log Koa (Koawin est ): 4.921
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.05E-007
Octanol/air (Koa) model: 2.05E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.78E-006
Mackay model : 8.37E-006
Octanol/air (Koa) model: 1.64E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.8529 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 106.0369 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.339 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.210 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.181999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.101 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
6.08E-006 (Junge-Pankow, Mackay avg)
1.64E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.05 L/kg (MCI method)
Log Koc: 1.557 (MCI method)
Koc : 184.8 L/kg (Kow method)
Log Koc: 2.267 (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 v3.01):
Log BCF from regression-based method = 1.542 (BCF = 34.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0244 days (HL = 0.9453 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.794 (BCF = 62.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.794 (BAF = 62.18)
log Kow used: 2.84 (estimated)
Volatilization from Water:
Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 21.56 hours
Half-Life from Model Lake : 333.8 hours (13.91 days)
Removal In Wastewater Treatment:
Total removal: 6.25 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.38 percent
Total to Air: 1.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.185 1.18 1000
Water 32.4 360 1000
Soil 67.3 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 370 hr