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CAS Num: 000821-55-6
SMILES : O=C(CCCCCCC)C
CHEM : 2-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) = 3.14
Exper. Ref: HANSCH,C ET AL. (1995)
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): 0.647 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 86.2 (Mean VP of Antoine & Grain methods)
MP (exp database): -7.5 deg C
BP (exp database): 195.3 deg C
VP (exp database): 6.24E-01 mm Hg (8.32E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 170.6
log Kow used: 3.14 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 371 mg/L (25 deg C)
Exper. Ref: WASIK,SP ET AL. (1981)
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: 3.67E-04 atm-m3/mole (3.72E+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: 7.098E-004 atm-m3/mole (7.192E+001 Pa-m3/mole)
VP: 0.647 mm Hg (source: MPBPVP)
WS: 171 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.14 (exp database)
Log Kaw used: -1.824 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.964
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): 83.2 Pa (0.624 mm Hg)
Log Koa (Koawin est ): 4.964
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.61E-008
Octanol/air (Koa) model: 2.26E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.3E-006
Mackay model : 2.88E-006
Octanol/air (Koa) model: 1.81E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.9993 E-12 cm3/molecule-sec
Half-Life = 0.972 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.669 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.09E-006 (Junge-Pankow, Mackay avg)
1.81E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 90.66 L/kg (MCI method)
Log Koc: 1.957 (MCI method)
Koc : 720.3 L/kg (Kow method)
Log Koc: 2.858 (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 = 1.739 (BCF = 54.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4474 days (HL = 0.357 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.865 (BCF = 73.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.865 (BAF = 73.22)
log Kow used: 3.14 (expkow database)
Volatilization from Water:
Henry LC: 0.000367 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.12 hours
Half-Life from Model Lake : 134 hours (5.585 days)
Removal In Wastewater Treatment:
Total removal: 20.03 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 6.41 percent
Total to Air: 13.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.58 21 1000
Water 27.5 360 1000
Soil 67.7 720 1000
Sediment 0.151 3.24e+003 0
Persistence Time: 292 hr