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CAS Num: 000112-05-0
SMILES : O=C(O)CCCCCCCC
CHEM : Nonanoic acid
MOL FOR: C9 H18 O2
MOL WT : 158.24
------------------------------ 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) = 3.52
Log Kow (Exper. database match) = 3.42
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 262.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0214 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.85 (Mean VP of Antoine & Grain methods)
MP (exp database): 12.3 deg C
BP (exp database): 254.5 deg C
VP (exp database): 1.65E-03 mm Hg (2.20E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 207.8
log Kow used: 3.42 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 284 mg/L (20 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 353.93 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.98E-006 atm-m3/mole (4.03E-001 Pa-m3/mole)
Group Method: 3.30E-006 atm-m3/mole (3.34E-001 Pa-m3/mole)
Exper Database: 1.62E-06 atm-m3/mole (1.64E-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: 2.144E-005 atm-m3/mole (2.173E+000 Pa-m3/mole)
VP: 0.0214 mm Hg (source: MPBPVP)
WS: 208 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.42 (exp database)
Log Kaw used: -4.179 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.599
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8533
Biowin2 (Non-Linear Model) : 0.9626
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5124 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2741 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7689
Biowin6 (MITI Non-Linear Model): 0.8926
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8075
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): 0.22 Pa (0.00165 mm Hg)
Log Koa (Koawin est ): 7.599
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E-005
Octanol/air (Koa) model: 9.75E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000492
Mackay model : 0.00109
Octanol/air (Koa) model: 0.000779
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.7630 E-12 cm3/molecule-sec
Half-Life = 1.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.147 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000791 (Junge-Pankow, Mackay avg)
0.000779 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 52.75 L/kg (MCI method)
Log Koc: 1.722 (MCI method)
Koc : 111.5 L/kg (Kow method)
Log Koc: 2.047 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0629 days (HL = 0.8652 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.197 (BCF = 157.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.197 (BAF = 157.4)
log Kow used: 3.42 (expkow database)
Volatilization from Water:
Henry LC: 1.62E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 455.9 hours (19 days)
Half-Life from Model Lake : 5079 hours (211.6 days)
Removal In Wastewater Treatment:
Total removal: 11.41 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.16 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.16 26.3 1000
Water 30.3 208 1000
Soil 66.5 416 1000
Sediment 0.108 1.87e+003 0
Persistence Time: 280 hr