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CAS Number: 505-48-6
SMILES : O=C(O)CCCCCCC(=O)O
CHEM : Octanedioic acid
MOL FOR: C8 H14 O4
MOL WT : 174.20
------------------------------ 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) = 1.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 336.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0014 (Modified Grain method)
MP (exp database): 144 deg C
BP (exp database): 345.5 deg C
VP (exp database): 2.88E-07 mm Hg (3.84E-005 Pa) at 25 deg C
Subcooled liquid VP: 4.33E-006 mm Hg (25 deg C, exp database VP )
: 0.000577 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.35e+004
log Kow used: 1.21 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.19e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4250.3 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 : 1.68E-011 atm-m3/mole (1.70E-006 Pa-m3/mole)
Group Method: 1.62E-012 atm-m3/mole (1.64E-007 Pa-m3/mole)
Exper Database: 5.55E-12 atm-m3/mole (5.62E-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: 1.783E-010 atm-m3/mole (1.806E-005 Pa-m3/mole)
VP: 1.05E-005 mm Hg (source: MPBPVP)
WS: 1.35E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.21 (KowWin est)
Log Kaw used: -9.644 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.854
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8100
Biowin2 (Non-Linear Model) : 0.8607
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5434 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3676 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8527
Biowin6 (MITI Non-Linear Model): 0.9124
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3656
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): 0.000577 Pa (4.33E-006 mm Hg)
Log Koa (Koawin est ): 10.854
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0052
Octanol/air (Koa) model: 0.0175
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.158
Mackay model : 0.294
Octanol/air (Koa) model: 0.584
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.4154 E-12 cm3/molecule-sec
Half-Life = 1.271 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.252 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.226 (Junge-Pankow, Mackay avg)
0.584 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 80.85 L/kg (MCI method)
Log Koc: 1.908 (MCI method)
Koc : 6.684 L/kg (Kow method)
Log Koc: 0.825 (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) = -0.7061 days (HL = 0.1967 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.381 (BCF = 2.405)
Log BAF Arnot-Gobas method (upper trophic) = 0.381 (BAF = 2.405)
log Kow used: 1.21 (estimated)
Volatilization from Water:
Henry LC: 5.55E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.392E+008 hours (5.801E+006 days)
Half-Life from Model Lake : 1.519E+009 hours (6.329E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.00017 30.5 1000
Water 20.8 208 1000
Soil 79.1 416 1000
Sediment 0.0931 1.87e+003 0
Persistence Time: 451 hr