SMILES : O=CCCCCCC
CHEM : Heptanal
CAS NUM: 000111-71-7
MOL FOR: C7 H14 O1
MOL WT : 114.19
------------------------------ 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) = 2.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 154.53 (Adapted Stein & Brown method)
Melting Pt (deg C): -42.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.52 (Mean VP of Antoine & Grain methods)
MP (exp database): -43.3 deg C
BP (exp database): 152.8 deg C
VP (exp database): 3.52E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1167
log Kow used: 2.29 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1250 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2551.3 mg/L
Wat Sol (Exper. database match) = 1250.00
Exper. Ref: SUZUKI,T (1991)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.80E-004 atm-m3/mole
Group Method: 3.38E-004 atm-m3/mole
Exper Database: 2.70E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.532E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.29 (KowWin est)
Log Kaw used: -1.957 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.247
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0862
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2675 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1487 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0313
Biowin6 (MITI Non-Linear Model): 0.9843
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6913
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): 469 Pa (3.52 mm Hg)
Log Koa (Koawin est ): 4.247
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.39E-009
Octanol/air (Koa) model: 4.34E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.31E-007
Mackay model : 5.11E-007
Octanol/air (Koa) model: 3.47E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.2442 E-12 cm3/molecule-sec
Half-Life = 0.354 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.244 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.71E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 31.97
Log Koc: 1.505
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 = 1.063 (BCF = 11.56)
log Kow used: 2.29 (estimated)
Volatilization from Water:
Henry LC: 0.00027 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.598 hours
Half-Life from Model Lake : 126.8 hours (5.282 days)
Removal In Wastewater Treatment:
Total removal: 13.55 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.31 percent
Total to Air: 11.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.5 8.49 1000
Water 29.2 208 1000
Soil 68.2 416 1000
Sediment 0.13 1.87e+003 0
Persistence Time: 213 hr