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CAS Number: 128386-31-2
SMILES : CCCCC1OC1C=CC=O
CHEM : 3-(3-butyloxiran-2-yl)prop-2-enal
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ 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) = 1.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.102 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 13.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3513
log Kow used: 1.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12579 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ethers
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.84E-007 atm-m3/mole (2.88E-002 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: 5.891E-006 atm-m3/mole (5.969E-001 Pa-m3/mole)
VP: 0.102 mm Hg (source: MPBPVP)
WS: 3.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.54 (KowWin est)
Log Kaw used: -4.935 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.475
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7198
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1704 (weeks )
Biowin4 (Primary Survey Model) : 4.0812 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8522
Biowin6 (MITI Non-Linear Model): 0.8601
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3139
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): 12.8 Pa (0.0959 mm Hg)
Log Koa (Koawin est ): 6.475
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.35E-007
Octanol/air (Koa) model: 7.33E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.47E-006
Mackay model : 1.88E-005
Octanol/air (Koa) model: 5.86E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.8454 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 43.4294 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.142 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.955 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):
1.36E-005 (Junge-Pankow, Mackay avg)
5.86E-005 (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 : 28.64 L/kg (Kow method)
Log Koc: 1.457 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.129E+003 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 2.646E+002 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 1.706 hours [cis-isomer]
Ka Half-Life at pH 7: 7.276 hours [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.684 (BCF = 4.826 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6610 days (HL = 0.2183 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.614 (BCF = 4.112)
Log BAF Arnot-Gobas method (upper trophic) = 0.614 (BAF = 4.112)
log Kow used: 1.54 (estimated)
Volatilization from Water:
Henry LC: 2.84E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2561 hours (106.7 days)
Half-Life from Model Lake : 2.805E+004 hours (1169 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.681 6.16 1000
Water 38.9 360 1000
Soil 60.3 720 1000
Sediment 0.0876 3.24e+003 0
Persistence Time: 392 hr