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CAS Num: 000123-99-9


CHEM : Nonanedioic acid

MOL FOR: C9 H16 O4

MOL WT : 188.23

------------------------------ 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) = 1.70

Log Kow (Exper. database match) = 1.57

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 348.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 127.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.29E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00305 (Modified Grain method)

MP (exp database): 106.5 deg C

BP (exp database): 286.5 @ 100 mm Hg deg C

VP (exp database): 1.07E-08 mm Hg (1.43E-006 Pa) at 25 deg C

Subcooled liquid VP: 6.85E-008 mm Hg (25 deg C, exp database VP )

: 9.13E-006 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 5684

log Kow used: 1.57 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2400 mg/L (20 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1333.6 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 : 2.23E-011 atm-m3/mole (2.26E-006 Pa-m3/mole)

Group Method: 2.28E-012 atm-m3/mole (2.31E-007 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: 9.978E-010 atm-m3/mole (1.011E-004 Pa-m3/mole)

VP: 2.29E-005 mm Hg (source: MPBPVP)

WS: 5.68E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.57 (exp database)

Log Kaw used: -9.040 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.610

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8033

Biowin2 (Non-Linear Model) : 0.8351

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5124 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3473 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8604

Biowin6 (MITI Non-Linear Model): 0.9143

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3916

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): 9.13E-006 Pa (6.85E-008 mm Hg)

Log Koa (Koawin est ): 10.610

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.328

Octanol/air (Koa) model: 0.01

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.922

Mackay model : 0.963

Octanol/air (Koa) model: 0.444

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.8285 E-12 cm3/molecule-sec

Half-Life = 1.088 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.059 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.943 (Junge-Pankow, Mackay avg)

0.444 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 147.4 L/kg (MCI method)

Log Koc: 2.168 (MCI method)

Koc : 10.57 L/kg (Kow method)

Log Koc: 1.024 (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) = -0.6073 days (HL = 0.247 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.642 (BCF = 4.382)

Log BAF Arnot-Gobas method (upper trophic) = 0.642 (BAF = 4.382)

log Kow used: 1.57 (expkow database)

Volatilization from Water:

Henry LC: 2.28E-012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.523E+008 hours (1.468E+007 days)

Half-Life from Model Lake : 3.843E+009 hours (1.601E+008 days)

Removal In Wastewater Treatment:

Total removal: 2.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 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 6.84e-005 26.1 1000

Water 19.7 208 1000

Soil 80.1 416 1000

Sediment 0.126 1.87e+003 0

Persistence Time: 457 hr

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