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CAS Number: 31823-43-5
SMILES : CCCCCC=CCC=O
CHEM : (Z)-non-3-enal
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ 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) = 3.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 202.61 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.317 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 42.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 204.9
log Kow used: 3.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 584.48 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 : 4.34E-004 atm-m3/mole (4.39E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.855E-004 atm-m3/mole (2.892E+001 Pa-m3/mole)
VP: 0.317 mm Hg (source: MPBPVP)
WS: 205 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.06 (KowWin est)
Log Kaw used: -1.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.811
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0738
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2099 (weeks )
Biowin4 (Primary Survey Model) : 4.1111 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9662
Biowin6 (MITI Non-Linear Model): 0.9691
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5443
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): 38.7 Pa (0.29 mm Hg)
Log Koa (Koawin est ): 4.811
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.76E-008
Octanol/air (Koa) model: 1.59E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.8E-006
Mackay model : 6.21E-006
Octanol/air (Koa) model: 1.27E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.1515 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 90.7515 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.544 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.414 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.5E-006 (Junge-Pankow, Mackay avg)
1.27E-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 : 244.6 L/kg (Kow method)
Log Koc: 2.388 (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 = 1.684 (BCF = 48.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1128 days (HL = 0.7712 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.943 (BCF = 87.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.943 (BAF = 87.61)
log Kow used: 3.06 (estimated)
Volatilization from Water:
Henry LC: 0.000434 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.806 hours
Half-Life from Model Lake : 129.9 hours (5.413 days)
Removal In Wastewater Treatment:
Total removal: 21.17 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 5.57 percent
Total to Air: 15.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.57 1.26 1000
Water 39.2 360 1000
Soil 60.1 720 1000
Sediment 0.13 3.24e+003 0
Persistence Time: 203 hr