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CAS Number: 2553-17-5
SMILES : O=C(O)CCCCCCCC=O
CHEM : Nonanoic acid, 9-oxo-
MOL FOR: C9 H16 O3
MOL WT : 172.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000496 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0662 (Modified Grain method)
Subcooled liquid VP: 0.00174 mm Hg (25 deg C, Mod-Grain method)
: 0.232 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2725
log Kow used: 2.04 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.9e+004 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10310 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.76E-009 atm-m3/mole (2.80E-004 Pa-m3/mole)
Group Method: 4.66E-010 atm-m3/mole (4.72E-005 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: 4.125E-008 atm-m3/mole (4.180E-003 Pa-m3/mole)
VP: 0.000496 mm Hg (source: MPBPVP)
WS: 2.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (KowWin est)
Log Kaw used: -6.948 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.988
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0229
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2055 (weeks )
Biowin4 (Primary Survey Model) : 4.1815 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1382
Biowin6 (MITI Non-Linear Model): 0.9883
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3274
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): 0.232 Pa (0.00174 mm Hg)
Log Koa (Koawin est ): 8.988
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-005
Octanol/air (Koa) model: 0.000239
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000467
Mackay model : 0.00103
Octanol/air (Koa) model: 0.0187
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.1358 E-12 cm3/molecule-sec
Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.874 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00075 (Junge-Pankow, Mackay avg)
0.0187 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 11.35 L/kg (Kow method)
Log Koc: 1.055 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5572 days (HL = 0.2772 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.027 (BCF = 10.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.027 (BAF = 10.65)
log Kow used: 2.04 (estimated)
Volatilization from Water:
Henry LC: 4.66E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.649E+006 hours (6.87E+004 days)
Half-Life from Model Lake : 1.799E+007 hours (7.495E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.19 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00982 7.75 1000
Water 30.6 360 1000
Soil 69.3 720 1000
Sediment 0.069 3.24e+003 0
Persistence Time: 636 hr