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CAS Number: 5204-80-8
SMILES : O=CC(CC)CC=C
CHEM : 4-PENTENAL, 2-ETHYL-
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ 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) = 2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 139.49 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.51 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 867 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1791
log Kow used: 2.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4345.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-004 atm-m3/mole (2.11E+001 Pa-m3/mole)
Group Method: 1.65E-004 atm-m3/mole (1.68E+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: 5.365E-004 atm-m3/mole (5.436E+001 Pa-m3/mole)
VP: 6.51 mm Hg (source: MPBPVP)
WS: 1.79E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (KowWin est)
Log Kaw used: -2.070 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.150
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9788
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9736 (weeks )
Biowin4 (Primary Survey Model) : 3.8825 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8570
Biowin6 (MITI Non-Linear Model): 0.9476
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5446
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): 797 Pa (5.98 mm Hg)
Log Koa (Koawin est ): 4.150
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.76E-009
Octanol/air (Koa) model: 3.47E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.36E-007
Mackay model : 3.01E-007
Octanol/air (Koa) model: 2.77E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.7137 E-12 cm3/molecule-sec
Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.263 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.18E-007 (Junge-Pankow, Mackay avg)
2.77E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 70.2 L/kg (Kow method)
Log Koc: 1.846 (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 = 1.039 (BCF = 10.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5403 days (HL = 0.2882 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.067 (BCF = 11.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.067 (BAF = 11.68)
log Kow used: 2.08 (estimated)
Volatilization from Water:
Henry LC: 0.000165 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.839 hours
Half-Life from Model Lake : 141.6 hours (5.9 days)
Removal In Wastewater Treatment:
Total removal: 9.67 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.10 percent
Total to Air: 7.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.37 3.78 1000
Water 44.4 360 1000
Soil 54.1 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 223 hr