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CAS Num: 025409-08-9
SMILES : O=CC(=CC)CCCC
CHEM : Hexanal, 2-ethylidene-
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ 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) = 2.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 176.69 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 151 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 548.6
log Kow used: 2.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2976.9 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 : 2.06E-004 atm-m3/mole (2.08E+001 Pa-m3/mole)
Group Method: 4.06E-004 atm-m3/mole (4.11E+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: 3.420E-004 atm-m3/mole (3.466E+001 Pa-m3/mole)
VP: 1.13 mm Hg (source: MPBPVP)
WS: 549 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (KowWin est)
Log Kaw used: -2.075 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.695
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0805
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2409 (weeks )
Biowin4 (Primary Survey Model) : 4.1314 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9033
Biowin6 (MITI Non-Linear Model): 0.9517
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4862
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): 137 Pa (1.03 mm Hg)
Log Koa (Koawin est ): 4.695
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-008
Octanol/air (Koa) model: 1.22E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-007
Mackay model : 1.75E-006
Octanol/air (Koa) model: 9.73E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.4380 E-12 cm3/molecule-sec
Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.545 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
1.27E-006 (Junge-Pankow, Mackay avg)
9.73E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.23 L/kg (MCI method)
Log Koc: 1.261 (MCI method)
Koc : 139.6 L/kg (Kow method)
Log Koc: 2.145 (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 = 1.397 (BCF = 24.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1126 days (HL = 0.7715 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.593 (BCF = 39.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.593 (BAF = 39.19)
log Kow used: 2.62 (estimated)
Volatilization from Water:
Henry LC: 0.000406 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.766 hours
Half-Life from Model Lake : 124.4 hours (5.182 days)
Removal In Wastewater Treatment:
Total removal: 18.31 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 3.04 percent
Total to Air: 15.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.15 4.18 1000
Water 45.7 360 1000
Soil 52 720 1000
Sediment 0.119 3.24e+003 0
Persistence Time: 178 hr