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CAS Number: 17427-08-6
SMILES : O=CC=CC(O)CC
CHEM : (E)-4-hydroxyhex-2-enal
MOL FOR: C6 H10 O2
MOL WT : 114.15
------------------------------ 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) = 0.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 199.01 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0783 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.118e+005
log Kow used: 0.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.9102e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.61E-009 atm-m3/mole (3.66E-004 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: 3.772E-008 atm-m3/mole (3.822E-003 Pa-m3/mole)
VP: 0.0783 mm Hg (source: MPBPVP)
WS: 3.12E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.05 (KowWin est)
Log Kaw used: -6.831 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.881
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1366
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1292 (weeks )
Biowin4 (Primary Survey Model) : 4.0091 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9566
Biowin6 (MITI Non-Linear Model): 0.9672
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7249
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): 9.36 Pa (0.0702 mm Hg)
Log Koa (Koawin est ): 6.881
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-007
Octanol/air (Koa) model: 1.87E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.16E-005
Mackay model : 2.56E-005
Octanol/air (Koa) model: 0.000149
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.8618 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 48.4458 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.799 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.649 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.86E-005 (Junge-Pankow, Mackay avg)
0.000149 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 2.051 L/kg (Kow method)
Log Koc: 0.312 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3552 days (HL = 0.04414 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.014 (BCF = 0.9685)
Log BAF Arnot-Gobas method (upper trophic) = -0.014 (BAF = 0.9685)
log Kow used: 0.05 (estimated)
Volatilization from Water:
Henry LC: 3.61E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.733E+005 hours (7220 days)
Half-Life from Model Lake : 1.89E+006 hours (7.877E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0751 5.5 1000
Water 38.7 360 1000
Soil 61.2 720 1000
Sediment 0.0723 3.24e+003 0
Persistence Time: 549 hr