SMILES : O=CC=CCCCC
CHEM : 2-Heptenal
CAS NUM: 002463-63-0
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ 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) = 2.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 161.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -43.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.89 (Mean VP of Antoine & Grain methods)
BP (exp database): 166 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1810
log Kow used: 2.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5544.5 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.31E-004 atm-m3/mole
Group Method: 6.43E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.541E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.07 (KowWin est)
Log Kaw used: -2.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.341
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0872
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2719 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1516 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9509
Biowin6 (MITI Non-Linear Model): 0.9676
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4923
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): 229 Pa (1.72 mm Hg)
Log Koa (Koawin est ): 4.341
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-008
Octanol/air (Koa) model: 5.38E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.72E-007
Mackay model : 1.05E-006
Octanol/air (Koa) model: 4.31E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.9320 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 42.5160 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.214 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.019 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 7.6E-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 = 0.897 (BCF = 7.897)
log Kow used: 2.07 (estimated)
Volatilization from Water:
Henry LC: 6.43E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 17.56 hours
Half-Life from Model Lake : 205.8 hours (8.575 days)
Removal In Wastewater Treatment:
Total removal: 5.53 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.16 percent
Total to Air: 3.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.4 6.3 1000
Water 31 208 1000
Soil 67.5 416 1000
Sediment 0.107 1.87e+003 0
Persistence Time: 241 hr