This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000123-05-7
SMILES : O=CC(CCCC)CC
CHEM : Hexanal, 2-ethyl-
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 163.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -42.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.18 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 291 (Mean VP of Antoine & Grain methods)
MP (exp database): <-100 deg C
BP (exp database): 163 deg C
VP (exp database): 1.80E+00 mm Hg (2.40E+002 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 455.6
log Kow used: 2.71 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 400 mg/L (25 deg C)
Exper. Ref: HANN,RWJR & JENSEN,PA (1977)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1394.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.71E-004 atm-m3/mole (3.76E+001 Pa-m3/mole)
Group Method: 7.39E-004 atm-m3/mole (7.48E+001 Pa-m3/mole)
Exper Database: 7.59E-04 atm-m3/mole (7.69E+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: 8.073E-004 atm-m3/mole (8.180E+001 Pa-m3/mole)
VP: 2.18 mm Hg (source: MPBPVP)
WS: 456 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.71 (KowWin est)
Log Kaw used: -1.508 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.218
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0796
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2365 (weeks )
Biowin4 (Primary Survey Model) : 4.1285 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8899
Biowin6 (MITI Non-Linear Model): 0.9618
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4199
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): 240 Pa (1.8 mm Hg)
Log Koa (Koawin est ): 4.218
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.25E-008
Octanol/air (Koa) model: 4.06E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.51E-007
Mackay model : 1E-006
Octanol/air (Koa) model: 3.24E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.9806 E-12 cm3/molecule-sec
Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.777 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.26E-007 (Junge-Pankow, Mackay avg)
3.24E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.23 L/kg (MCI method)
Log Koc: 1.261 (MCI method)
Koc : 156.6 L/kg (Kow method)
Log Koc: 2.195 (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 = 1.453 (BCF = 28.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3575 days (HL = 0.4391 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.616 (BCF = 41.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.616 (BAF = 41.3)
log Kow used: 2.71 (estimated)
Volatilization from Water:
Henry LC: 0.000759 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.029 hours
Half-Life from Model Lake : 117.1 hours (4.878 days)
Removal In Wastewater Treatment:
Total removal: 27.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 3.18 percent
Total to Air: 23.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.06 7.56 1000
Water 52.1 360 1000
Soil 42.7 720 1000
Sediment 0.135 3.24e+003 0
Persistence Time: 141 hr