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CAS Num: 060784-31-8
SMILES : O=CC=CCCCCCC
CHEM : 2-Nonenal, (Z)-
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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)
MP (exp database): < 25 deg C
BP (exp database): 101 @ 16 mm Hg deg C
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 : 2.31E-004 atm-m3/mole (2.34E+001 Pa-m3/mole)
Group Method: 1.28E-004 atm-m3/mole (1.30E+001 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: 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: -2.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.085
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 ): 5.085
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.76E-008
Octanol/air (Koa) model: 2.99E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.8E-006
Mackay model : 6.21E-006
Octanol/air (Koa) model: 2.39E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.7581 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 45.3421 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.831 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
4.5E-006 (Junge-Pankow, Mackay avg)
2.39E-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: 0.000128 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.625 hours
Half-Life from Model Lake : 171.6 hours (7.149 days)
Removal In Wastewater Treatment:
Total removal: 11.79 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.90 percent
Total to Air: 5.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.33 5.89 1000
Water 32.8 360 1000
Soil 65.8 720 1000
Sediment 0.109 3.24e+003 0
Persistence Time: 304 hr