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CAS Number: 5187-71-3
SMILES : O=CC(C)CC=C
CHEM : 4-PENTENAL, 2-METHYL-
MOL FOR: C6 H10 O1
MOL WT : 98.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 1.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 116.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -68.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 18.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.43E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5208
log Kow used: 1.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13094 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-004 atm-m3/mole (1.59E+001 Pa-m3/mole)
Group Method: 1.17E-004 atm-m3/mole (1.19E+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: 4.513E-004 atm-m3/mole (4.573E+001 Pa-m3/mole)
VP: 18.2 mm Hg (source: MPBPVP)
WS: 5.21E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (KowWin est)
Log Kaw used: -2.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.783
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9855
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0046 (weeks )
Biowin4 (Primary Survey Model) : 3.9028 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8493
Biowin6 (MITI Non-Linear Model): 0.9464
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5186
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): 2.28E+003 Pa (17.1 mm Hg)
Log Koa (Koawin est ): 3.783
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-009
Octanol/air (Koa) model: 1.49E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.75E-008
Mackay model : 1.05E-007
Octanol/air (Koa) model: 1.19E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.0226 E-12 cm3/molecule-sec
Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.421 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
7.64E-008 (Junge-Pankow, Mackay avg)
1.19E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.243 L/kg (MCI method)
Log Koc: 0.720 (MCI method)
Koc : 37.61 L/kg (Kow method)
Log Koc: 1.575 (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 v3.01):
Log BCF from regression-based method = 0.715 (BCF = 5.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6794 days (HL = 0.2092 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.648 (BCF = 4.451)
Log BAF Arnot-Gobas method (upper trophic) = 0.648 (BAF = 4.451)
log Kow used: 1.59 (estimated)
Volatilization from Water:
Henry LC: 0.000117 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.969 hours
Half-Life from Model Lake : 148.2 hours (6.174 days)
Removal In Wastewater Treatment:
Total removal: 7.51 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 5.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.34 4 1000
Water 46.8 360 1000
Soil 51.8 720 1000
Sediment 0.096 3.24e+003 0
Persistence Time: 232 hr