SMILES : OC(CCC)CCC
CHEM : 4-Heptanol
CAS NUM: 000589-55-9
MOL FOR: C7 H16 O1
MOL WT : 116.21
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.24
Log Kow (Exper. database match) = 2.22
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 160.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -39.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.964 (Mean VP of Antoine & Grain methods)
MP (exp database): -41.2 deg C
BP (exp database): 156 deg C
VP (exp database): 9.89E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4260
log Kow used: 2.22 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4700 mg/L (25 deg C)
Exper. Ref: BARTON,AFM (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3949.5 mg/L
Wat Sol (Exper. database match) = 4700.00
Exper. Ref: BARTON,AFM (1984)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.34E-005 atm-m3/mole
Group Method: 4.55E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.460E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.22 (exp database)
Log Kaw used: -3.019 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.239
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8510
Biowin2 (Non-Linear Model) : 0.9225
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1023 (weeks )
Biowin4 (Primary Survey Model) : 3.8095 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6754
Biowin6 (MITI Non-Linear Model): 0.8620
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7478
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): 132 Pa (0.989 mm Hg)
Log Koa (Koawin est ): 5.239
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E-008
Octanol/air (Koa) model: 4.26E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.22E-007
Mackay model : 1.82E-006
Octanol/air (Koa) model: 3.4E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.8709 E-12 cm3/molecule-sec
Half-Life = 0.674 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.087 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.32E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 13.46
Log Koc: 1.129
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.009 (BCF = 10.22)
log Kow used: 2.22 (expkow database)
Volatilization from Water:
Henry LC: 2.34E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 43.61 hours (1.817 days)
Half-Life from Model Lake : 396.6 hours (16.53 days)
Removal In Wastewater Treatment:
Total removal: 3.75 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.39 percent
Total to Air: 1.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.73 16.2 1000
Water 28.8 360 1000
Soil 69.4 720 1000
Sediment 0.133 3.24e+003 0
Persistence Time: 413 hr