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CAS Number: 589-63-9
SMILES : O=C(CCC)CCCC
CHEM : 4-OCTANONE
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ 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) = 2.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 163.60 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.87 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 383 (Mean VP of Antoine & Grain methods)
BP (exp database): 163 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1186
log Kow used: 2.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1219.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-004 atm-m3/mole (2.07E+001 Pa-m3/mole)
Group Method: 2.23E-004 atm-m3/mole (2.26E+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: 4.083E-004 atm-m3/mole (4.137E+001 Pa-m3/mole)
VP: 2.87 mm Hg (source: MPBPVP)
WS: 1.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.22 (KowWin est)
Log Kaw used: -2.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.299
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8018
Biowin2 (Non-Linear Model) : 0.9295
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1917 (weeks )
Biowin4 (Primary Survey Model) : 3.9096 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6963
Biowin6 (MITI Non-Linear Model): 0.8634
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0973
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): 351 Pa (2.63 mm Hg)
Log Koa (Koawin est ): 4.299
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.56E-009
Octanol/air (Koa) model: 4.89E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.09E-007
Mackay model : 6.84E-007
Octanol/air (Koa) model: 3.91E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.3296 E-12 cm3/molecule-sec
Half-Life = 0.944 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.329 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.97E-007 (Junge-Pankow, Mackay avg)
3.91E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 52.07 L/kg (MCI method)
Log Koc: 1.717 (MCI method)
Koc : 223.2 L/kg (Kow method)
Log Koc: 2.349 (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 = 1.132 (BCF = 13.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7182 days (HL = 0.1913 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.148 (BCF = 14.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.148 (BAF = 14.08)
log Kow used: 2.22 (estimated)
Volatilization from Water:
Henry LC: 0.000223 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.128 hours
Half-Life from Model Lake : 140 hours (5.833 days)
Removal In Wastewater Treatment:
Total removal: 11.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.23 percent
Total to Air: 9.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.63 22.7 1000
Water 30.3 360 1000
Soil 65 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 295 hr