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CAS Num: 004485-09-0
SMILES : O=C(CCCCC)CCC
CHEM : 4-Nonanone
MOL FOR: C9 H18 O1
MOL WT : 142.24
------------------------------ 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
Log Kow (Exper. database match) = 2.88
Exper. Ref: ABRAHAM,MH ET AL. (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 184.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.933 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 124 (Mean VP of Antoine & Grain methods)
MP (exp database): -3.8 deg C
BP (exp database): 187.5 deg C
VP (exp database): 5.52E-01 mm Hg (7.36E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 284.4
log Kow used: 2.88 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 363 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 392.88 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.71E-004 atm-m3/mole (2.75E+001 Pa-m3/mole)
Group Method: 3.15E-004 atm-m3/mole (3.19E+001 Pa-m3/mole)
Exper Database: 2.85E-04 atm-m3/mole (2.89E+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: 6.140E-004 atm-m3/mole (6.221E+001 Pa-m3/mole)
VP: 0.933 mm Hg (source: MPBPVP)
WS: 284 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (exp database)
Log Kaw used: -1.934 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.814
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7951
Biowin2 (Non-Linear Model) : 0.9153
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1607 (weeks )
Biowin4 (Primary Survey Model) : 3.8894 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7040
Biowin6 (MITI Non-Linear Model): 0.8663
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1233
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): 73.6 Pa (0.552 mm Hg)
Log Koa (Koawin est ): 4.814
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.08E-008
Octanol/air (Koa) model: 1.6E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.47E-006
Mackay model : 3.26E-006
Octanol/air (Koa) model: 1.28E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.7427 E-12 cm3/molecule-sec
Half-Life = 0.839 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.073 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.37E-006 (Junge-Pankow, Mackay avg)
1.28E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 94.89 L/kg (MCI method)
Log Koc: 1.977 (MCI method)
Koc : 517.3 L/kg (Kow method)
Log Koc: 2.714 (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 = 1.567 (BCF = 36.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5273 days (HL = 0.297 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.681 (BCF = 47.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.681 (BAF = 47.92)
log Kow used: 2.88 (expkow database)
Volatilization from Water:
Henry LC: 0.000285 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.667 hours
Half-Life from Model Lake : 140 hours (5.834 days)
Removal In Wastewater Treatment:
Total removal: 15.82 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.35 percent
Total to Air: 11.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.9 20.1 1000
Water 26.6 360 1000
Soil 69.4 720 1000
Sediment 0.15 3.24e+003 0
Persistence Time: 315 hr