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CAS Number: 5309-52-4
SMILES : OC(=O)C(CC)=CCCC
CHEM :
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0248 (Modified Grain method)
VP (Pa, 25 deg C) : 3.3 (Modified Grain method)
Subcooled liquid VP: 0.0332 mm Hg (25 deg C, Mod-Grain method)
: 4.43 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 714.1
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 765.51 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 : 1.66E-006 atm-m3/mole (1.68E-001 Pa-m3/mole)
Group Method: 2.94E-006 atm-m3/mole (2.98E-001 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: 6.498E-006 atm-m3/mole (6.584E-001 Pa-m3/mole)
VP: 0.0248 mm Hg (source: MPBPVP)
WS: 714 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -4.168 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8610
Biowin2 (Non-Linear Model) : 0.9700
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5479 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2972 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6255
Biowin6 (MITI Non-Linear Model): 0.7132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5504
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): 4.43 Pa (0.0332 mm Hg)
Log Koa (Koawin est ): 7.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.78E-007
Octanol/air (Koa) model: 2.68E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.45E-005
Mackay model : 5.42E-005
Octanol/air (Koa) model: 0.000214
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.5012 E-12 cm3/molecule-sec
Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.720 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
3.93E-005 (Junge-Pankow, Mackay avg)
0.000214 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.21 L/kg (MCI method)
Log Koc: 1.435 (MCI method)
Koc : 55.36 L/kg (Kow method)
Log Koc: 1.743 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0578 days (HL = 1.142 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.835 (BCF = 68.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.835 (BAF = 68.33)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 2.94E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 238.7 hours (9.945 days)
Half-Life from Model Lake : 2704 hours (112.7 days)
Removal In Wastewater Treatment:
Total removal: 4.88 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.61 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.466 2.48 1000
Water 33.9 208 1000
Soil 65.6 416 1000
Sediment 0.0922 1.87e+003 0
Persistence Time: 256 hr