SMILES : O=C(C=C)CCCCC
CHEM : 1-Octen-3-one
CAS NUM: 004312-99-6
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ 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) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 161.99 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.01 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 895.4
log Kow used: 2.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 140.54 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.12E-005 atm-m3/mole
Group Method: 5.48E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.582E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (KowWin est)
Log Kaw used: -2.479 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.849
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8027
Biowin2 (Non-Linear Model) : 0.9313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1961 (weeks )
Biowin4 (Primary Survey Model) : 3.9125 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6711
Biowin6 (MITI Non-Linear Model): 0.8233
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0697
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): 367 Pa (2.75 mm Hg)
Log Koa (Koawin est ): 4.849
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.18E-009
Octanol/air (Koa) model: 1.73E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.96E-007
Mackay model : 6.55E-007
Octanol/air (Koa) model: 1.39E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.7412 E-12 cm3/molecule-sec
Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.044 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 4.75E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 46.4
Log Koc: 1.666
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 = 1.127 (BCF = 13.4)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 5.48E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 21.29 hours
Half-Life from Model Lake : 237.6 hours (9.901 days)
Removal In Wastewater Treatment:
Total removal: 5.54 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.62 percent
Total to Air: 2.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.03 7.69 1000
Water 26.9 360 1000
Soil 71.9 720 1000
Sediment 0.153 3.24e+003 0
Persistence Time: 399 hr