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CAS Num: 000111-14-8
SMILES : O=C(O)CCCCCC
CHEM : Heptanoic acid
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------------ 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) = 2.54
Log Kow (Exper. database match) = 2.42
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 226.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.117 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -7.5 deg C
BP (exp database): 222.2 deg C
VP (exp database): 1.07E-02 mm Hg (1.43E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1955
log Kow used: 2.42 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2820 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3453.1 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 : 2.26E-006 atm-m3/mole (2.29E-001 Pa-m3/mole)
Group Method: 1.65E-006 atm-m3/mole (1.68E-001 Pa-m3/mole)
Exper Database: 6.50E-07 atm-m3/mole (6.59E-002 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: 1.025E-005 atm-m3/mole (1.039E+000 Pa-m3/mole)
VP: 0.117 mm Hg (source: MPBPVP)
WS: 1.96E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (exp database)
Log Kaw used: -4.576 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.996
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8667
Biowin2 (Non-Linear Model) : 0.9746
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5744 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3145 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7535
Biowin6 (MITI Non-Linear Model): 0.8878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7555
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): 1.43 Pa (0.0107 mm Hg)
Log Koa (Koawin est ): 6.996
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E-006
Octanol/air (Koa) model: 2.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.59E-005
Mackay model : 0.000168
Octanol/air (Koa) model: 0.000195
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.9369 E-12 cm3/molecule-sec
Half-Life = 1.542 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.503 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000122 (Junge-Pankow, Mackay avg)
0.000195 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.88 L/kg (MCI method)
Log Koc: 1.201 (MCI method)
Koc : 31.21 L/kg (Kow method)
Log Koc: 1.494 (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) = -0.3467 days (HL = 0.4501 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.385 (BCF = 24.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.385 (BAF = 24.29)
log Kow used: 2.42 (expkow database)
Volatilization from Water:
Henry LC: 6.5E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1029 hours (42.87 days)
Half-Life from Model Lake : 1.132E+004 hours (471.7 days)
Removal In Wastewater Treatment:
Total removal: 2.92 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.79 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.7 37 1000
Water 33.4 208 1000
Soil 62.8 416 1000
Sediment 0.0775 1.87e+003 0
Persistence Time: 281 hr