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CAS Num: 056269-22-8
SMILES : O=CC=CC=CC=CCC
CHEM : 2,4,6-Nonatrienal
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ 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) = 2.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 214.64 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.172 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 23 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 495.9
log Kow used: 2.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2778.2 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 : 1.19E-004 atm-m3/mole (1.20E+001 Pa-m3/mole)
Group Method: 6.14E-006 atm-m3/mole (6.23E-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: 6.216E-005 atm-m3/mole (6.298E+000 Pa-m3/mole)
VP: 0.172 mm Hg (source: MPBPVP)
WS: 496 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.63 (KowWin est)
Log Kaw used: -2.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.943
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0758
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2189 (weeks )
Biowin4 (Primary Survey Model) : 4.1170 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8053
Biowin6 (MITI Non-Linear Model): 0.8763
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1462
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): 21.3 Pa (0.16 mm Hg)
Log Koa (Koawin est ): 4.943
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.41E-007
Octanol/air (Koa) model: 2.15E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.08E-006
Mackay model : 1.12E-005
Octanol/air (Koa) model: 1.72E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 106.9573 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 113.4173 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.200 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.132 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.698350 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.267100 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.641 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 21.706 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
8.16E-006 (Junge-Pankow, Mackay avg)
1.72E-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 : 141.4 L/kg (Kow method)
Log Koc: 2.151 (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 = 1.400 (BCF = 25.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0640 days (HL = 1.159 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.618 (BCF = 41.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.618 (BAF = 41.54)
log Kow used: 2.63 (estimated)
Volatilization from Water:
Henry LC: 6.14E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 112.5 hours (4.686 days)
Half-Life from Model Lake : 1325 hours (55.2 days)
Removal In Wastewater Treatment:
Total removal: 3.86 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.41 percent
Total to Air: 0.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.281 2.26 1000
Water 32.6 360 1000
Soil 67 720 1000
Sediment 0.109 3.24e+003 0
Persistence Time: 402 hr