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CAS Number: 73757-27-4
SMILES : CCCCCC=C(C)C=O
CHEM : 2-methyloct-2-enal
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ 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) = 3.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 197.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.415 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 55.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 183.4
log Kow used: 3.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 960.54 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 : 2.73E-004 atm-m3/mole (2.76E+001 Pa-m3/mole)
Group Method: 5.73E-004 atm-m3/mole (5.81E+001 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: 4.175E-004 atm-m3/mole (4.231E+001 Pa-m3/mole)
VP: 0.415 mm Hg (source: MPBPVP)
WS: 183 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.11 (KowWin est)
Log Kaw used: -1.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.062
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0738
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2099 (weeks )
Biowin4 (Primary Survey Model) : 4.1111 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9110
Biowin6 (MITI Non-Linear Model): 0.9529
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5122
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): 50.5 Pa (0.379 mm Hg)
Log Koa (Koawin est ): 5.062
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.94E-008
Octanol/air (Koa) model: 2.83E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.14E-006
Mackay model : 4.75E-006
Octanol/air (Koa) model: 2.27E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.8510 E-12 cm3/molecule-sec
Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.475 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
3.45E-006 (Junge-Pankow, Mackay avg)
2.27E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.74 L/kg (MCI method)
Log Koc: 1.502 (MCI method)
Koc : 260.6 L/kg (Kow method)
Log Koc: 2.416 (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 = 1.721 (BCF = 52.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0265 days (HL = 1.063 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.021 (BCF = 105)
Log BAF Arnot-Gobas method (upper trophic) = 2.021 (BAF = 105)
log Kow used: 3.11 (estimated)
Volatilization from Water:
Henry LC: 0.000573 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.418 hours
Half-Life from Model Lake : 125.7 hours (5.237 days)
Removal In Wastewater Treatment:
Total removal: 24.95 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 5.91 percent
Total to Air: 18.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.14 4.08 1000
Water 43 360 1000
Soil 54.7 720 1000
Sediment 0.135 3.24e+003 0
Persistence Time: 177 hr