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CAS Number: 15798-64-8
SMILES : O=CC=CC
CHEM : 2-BUTENAL, (Z)-
MOL FOR: C4 H6 O1
MOL WT : 70.09
------------------------------ 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) = 0.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 92.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -80.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 31.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.2E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -76.5 deg C
BP (exp database): 104 deg C
VP (exp database): 3.00E+01 mm Hg (4.00E+003 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.148e+004
log Kow used: 0.60 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.5e+005 mg/L (2 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 1.81e+005 mg/L (20 deg C)
Exper. Ref: BAXTER,WFJR (1979)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4148e+005 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 : 5.61E-005 atm-m3/mole (5.68E+000 Pa-m3/mole)
Group Method: 1.90E-005 atm-m3/mole (1.92E+000 Pa-m3/mole)
Exper Database: 1.94E-05 atm-m3/mole (1.97E+000 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: 7.003E-005 atm-m3/mole (7.096E+000 Pa-m3/mole)
VP: 31.5 mm Hg (source: MPBPVP)
WS: 4.15E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.60 (KowWin est)
Log Kaw used: -3.101 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.701
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9988
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0666 (weeks )
Biowin4 (Primary Survey Model) : 3.9433 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9278
Biowin6 (MITI Non-Linear Model): 0.9652
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7320
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): 4E+003 Pa (30 mm Hg)
Log Koa (Koawin est ): 3.701
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.5E-010
Octanol/air (Koa) model: 1.23E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.71E-008
Mackay model : 6E-008
Octanol/air (Koa) model: 9.86E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.1900 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 38.7740 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.310 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):
4.35E-008 (Junge-Pankow, Mackay avg)
9.86E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.793 L/kg (MCI method)
Log Koc: 0.254 (MCI method)
Koc : 10.66 L/kg (Kow method)
Log Koc: 1.028 (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) = -0.8427 days (HL = 0.1436 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.099 (BCF = 1.255)
Log BAF Arnot-Gobas method (upper trophic) = 0.099 (BAF = 1.255)
log Kow used: 0.60 (estimated)
Volatilization from Water:
Henry LC: 1.94E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 26.12 hours (1.088 days)
Half-Life from Model Lake : 355.2 hours (14.8 days)
Removal In Wastewater Treatment:
Total removal: 2.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 1.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.2 6.82 1000
Water 46.8 360 1000
Soil 51.9 720 1000
Sediment 0.0891 3.24e+003 0
Persistence Time: 311 hr