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CAS Number: 111-16-0
SMILES : O=C(O)CCCCCC(=O)O
CHEM : Heptanedioic acid
MOL FOR: C7 H12 O4
MOL WT : 160.17
------------------------------ 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) = 0.72
Log Kow (Exper. database match) = 0.61
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.29E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00438 (Modified Grain method)
MP (exp database): 106 deg C
BP (exp database): 342 deg C
VP (exp database): 9.00E-08 mm Hg (1.20E-005 Pa) at 25 deg C
Subcooled liquid VP: 5.69E-007 mm Hg (25 deg C, exp database VP )
: 7.59E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.112e+004
log Kow used: 0.61 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+004 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13458 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 : 1.27E-011 atm-m3/mole (1.28E-006 Pa-m3/mole)
Group Method: 1.14E-012 atm-m3/mole (1.16E-007 Pa-m3/mole)
Exper Database: 3.79E-13 atm-m3/mole (3.84E-008 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: 1.356E-010 atm-m3/mole (1.374E-005 Pa-m3/mole)
VP: 3.29E-005 mm Hg (source: MPBPVP)
WS: 5.11E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.61 (exp database)
Log Kaw used: -10.810 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.420
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8167
Biowin2 (Non-Linear Model) : 0.8829
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5744 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3878 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8450
Biowin6 (MITI Non-Linear Model): 0.9104
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3396
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): 7.59E-005 Pa (5.69E-007 mm Hg)
Log Koa (Koawin est ): 11.420
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0395
Octanol/air (Koa) model: 0.0646
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.588
Mackay model : 0.76
Octanol/air (Koa) model: 0.838
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.0024 E-12 cm3/molecule-sec
Half-Life = 1.527 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.330 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.674 (Junge-Pankow, Mackay avg)
0.838 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.37 L/kg (MCI method)
Log Koc: 1.647 (MCI method)
Koc : 3.113 L/kg (Kow method)
Log Koc: 0.493 (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) = -0.8788 days (HL = 0.1322 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.099 (BCF = 1.257)
Log BAF Arnot-Gobas method (upper trophic) = 0.099 (BAF = 1.257)
log Kow used: 0.61 (expkow database)
Volatilization from Water:
Henry LC: 3.79E-013 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.955E+009 hours (8.146E+007 days)
Half-Life from Model Lake : 2.133E+010 hours (8.887E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.17e-005 36.6 1000
Water 22.4 208 1000
Soil 77.5 416 1000
Sediment 0.0742 1.87e+003 0
Persistence Time: 442 hr