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CAS Number: 58936-30-4
SMILES : CCCCC1C(O1)C=O
CHEM : (2S,3R)-3-butyloxirane-2-carbaldehyde
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 1.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 179.09 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 134 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2858
log Kow used: 1.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56043 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-006 atm-m3/mole (2.47E-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: 5.960E-005 atm-m3/mole (6.039E+000 Pa-m3/mole)
VP: 1.01 mm Hg (source: MPBPVP)
WS: 2.86E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.77 (KowWin est)
Log Kaw used: -4.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.773
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7322
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2279 (weeks )
Biowin4 (Primary Survey Model) : 4.1188 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9172
Biowin6 (MITI Non-Linear Model): 0.9249
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4610
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): 122 Pa (0.917 mm Hg)
Log Koa (Koawin est ): 5.773
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.45E-008
Octanol/air (Koa) model: 1.46E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.86E-007
Mackay model : 1.96E-006
Octanol/air (Koa) model: 1.16E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.2558 E-12 cm3/molecule-sec
Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.889 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.42E-006 (Junge-Pankow, Mackay avg)
1.16E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.553 L/kg (MCI method)
Log Koc: 0.407 (MCI method)
Koc : 38.39 L/kg (Kow method)
Log Koc: 1.584 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 9.708E-006 L/mol-sec
Ka Half-Life at pH 7: 2.262E+004 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.837 (BCF = 6.874 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7204 days (HL = 0.1904 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.788 (BCF = 6.144)
Log BAF Arnot-Gobas method (upper trophic) = 0.788 (BAF = 6.144)
log Kow used: 1.77 (estimated)
Volatilization from Water:
Henry LC: 2.43E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 273.9 hours (11.41 days)
Half-Life from Model Lake : 3083 hours (128.5 days)
Removal In Wastewater Treatment:
Total removal: 2.22 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.28 9.78 1000
Water 45.2 360 1000
Soil 53.4 720 1000
Sediment 0.0876 3.24e+003 0
Persistence Time: 348 hr