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CAS Num: 056134-05-5
SMILES : O=CC(C=C)(CC=C(C)C)C
CHEM : 4-Hexenal, 2-ethenyl-2,5-dimethyl-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 195.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.447 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 59.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 100.9
log Kow used: 3.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 771.19 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 : 5.06E-004 atm-m3/mole (5.13E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.874E-004 atm-m3/mole (8.992E+001 Pa-m3/mole)
VP: 0.447 mm Hg (source: MPBPVP)
WS: 101 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (KowWin est)
Log Kaw used: -1.684 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.044
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7758
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6729 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6713 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8136
Biowin6 (MITI Non-Linear Model): 0.8671
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1176
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 54.4 Pa (0.408 mm Hg)
Log Koa (Koawin est ): 5.044
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.51E-008
Octanol/air (Koa) model: 2.72E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.99E-006
Mackay model : 4.41E-006
Octanol/air (Koa) model: 2.17E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.4049 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.927 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.2E-006 (Junge-Pankow, Mackay avg)
2.17E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.82 L/kg (MCI method)
Log Koc: 1.621 (MCI method)
Koc : 358.4 L/kg (Kow method)
Log Koc: 2.554 (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 = 1.882 (BCF = 76.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2071 days (HL = 1.611 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.249 (BCF = 177.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.249 (BAF = 177.6)
log Kow used: 3.36 (estimated)
Volatilization from Water:
Henry LC: 0.000506 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.687 hours
Half-Life from Model Lake : 132.8 hours (5.532 days)
Removal In Wastewater Treatment:
Total removal: 25.93 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 9.18 percent
Total to Air: 16.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.199 0.474 1000
Water 40.7 900 1000
Soil 59 1.8e+003 1000
Sediment 0.158 8.1e+003 0
Persistence Time: 258 hr