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CAS Number: 5910-85-0
SMILES : O=CC=CC=CCC
CHEM : 2,4-Heptadienal
MOL FOR: C7 H10 O1
MOL WT : 110.16
------------------------------ 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) = 1.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 167.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.424 (Modified Grain method)
VP (Pa, 25 deg C) : 56.6 (Modified Grain method)
MP (exp database): 84.5 deg C
Subcooled liquid VP: 1.58 mm Hg (25 deg C, Mod-Grain method)
: 210 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2805
log Kow used: 1.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12045 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 : 9.40E-005 atm-m3/mole (9.52E+000 Pa-m3/mole)
Group Method: 1.41E-005 atm-m3/mole (1.43E+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: 2.191E-005 atm-m3/mole (2.220E+000 Pa-m3/mole)
VP: 0.424 mm Hg (source: MPBPVP)
WS: 2.81E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.86 (KowWin est)
Log Kaw used: -2.415 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.275
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0882
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2764 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1545 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8704
Biowin6 (MITI Non-Linear Model): 0.9341
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2932
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): 211 Pa (1.58 mm Hg)
Log Koa (Koawin est ): 4.275
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-008
Octanol/air (Koa) model: 4.62E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.14E-007
Mackay model : 1.14E-006
Octanol/air (Koa) model: 3.7E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.2593 E-12 cm3/molecule-sec
Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.937 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.842400 E-17 cm3/molecule-sec
Half-Life = 1.360 Days (at 7E11 mol/cm3)
Half-Life = 32.650 Hrs
Fraction sorbed to airborne particulates (phi):
8.27E-007 (Junge-Pankow, Mackay avg)
3.7E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.85 L/kg (MCI method)
Log Koc: 1.036 (MCI method)
Koc : 53.04 L/kg (Kow method)
Log Koc: 1.725 (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 = 0.894 (BCF = 7.834 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3027 days (HL = 0.4981 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.904 (BCF = 8.017)
Log BAF Arnot-Gobas method (upper trophic) = 0.904 (BAF = 8.017)
log Kow used: 1.86 (estimated)
Volatilization from Water:
Henry LC: 1.41E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 44.65 hours (1.861 days)
Half-Life from Model Lake : 575.1 hours (23.96 days)
Removal In Wastewater Treatment:
Total removal: 2.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 percent
Total to Air: 0.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.749 3.46 1000
Water 37.8 208 1000
Soil 61.4 416 1000
Sediment 0.0808 1.87e+003 0
Persistence Time: 236 hr