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CAS Number: 52457-54-2
SMILES : O=C(CCCCCCCC(=O)O(K))O(K)
CHEM : Nonanedioic acid, dipotassium salt
MOL FOR: C9 H14 O4 K2
MOL WT : 264.41
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 484.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.91E-007 (Modified Grain method)
Subcooled liquid VP: 6.93E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.24E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1158.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.975E-016 atm-m3/mole (5.041E-011 Pa-m3/mole)
VP: 1.43E-009 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
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): 9.24E-006 Pa (6.93E-008 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.325
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.921
Mackay model : 0.963
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.7775 E-12 cm3/molecule-sec
Half-Life = 1.375 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.503 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.942 (Junge-Pankow, Mackay avg)
not available (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 : 0.01537 L/kg (Kow method)
Log Koc: -1.813 (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) = -1.5633 days (HL = 0.02734 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.424 (BCF = 2.656)
Log BAF Arnot-Gobas method (upper trophic) = 0.424 (BAF = 2.656)
log Kow used: 1.57 (expkow database)
Volatilization from Water:
Henry LC: 4.98E-016 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.914E+012 hours (7.973E+010 days)
Half-Life from Model Lake : 2.088E+013 hours (8.698E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 2.53e-007 33 1000
Water 19.7 208 1000
Soil 80.1 416 1000
Sediment 0.126 1.87e+003 0
Persistence Time: 457 hr