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CAS Num: 007493-59-6
SMILES : CCCCCCCCC(=O)C(=O)C
CHEM :
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 2.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 259.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0207 (Modified Grain method)
VP (Pa, 25 deg C) : 2.76 (Modified Grain method)
Subcooled liquid VP: 0.0277 mm Hg (25 deg C, Mod-Grain method)
: 3.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 842.2
log Kow used: 2.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.652 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.43E-006 atm-m3/mole (1.45E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.960E-006 atm-m3/mole (6.039E-001 Pa-m3/mole)
VP: 0.0207 mm Hg (source: MPBPVP)
WS: 842 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.10 (KowWin est)
Log Kaw used: -4.233 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.333
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7682
Biowin2 (Non-Linear Model) : 0.9034
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0903 (weeks )
Biowin4 (Primary Survey Model) : 3.8509 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5106
Biowin6 (MITI Non-Linear Model): 0.5624
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5411
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): 3.69 Pa (0.0277 mm Hg)
Log Koa (Koawin est ): 6.333
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.12E-007
Octanol/air (Koa) model: 5.28E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.93E-005
Mackay model : 6.5E-005
Octanol/air (Koa) model: 4.23E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.4123 E-12 cm3/molecule-sec
Half-Life = 0.862 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.341 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.72E-005 (Junge-Pankow, Mackay avg)
4.23E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 42.47 L/kg (Kow method)
Log Koc: 1.628 (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 v3.00):
Log BCF from regression-based method = 1.053 (BCF = 11.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6702 days (HL = 0.2137 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.063 (BCF = 11.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.063 (BAF = 11.57)
log Kow used: 2.10 (estimated)
Volatilization from Water:
Henry LC: 1.43E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 557.2 hours (23.22 days)
Half-Life from Model Lake : 6192 hours (258 days)
Removal In Wastewater Treatment:
Total removal: 2.43 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.25 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.02 20.7 1000
Water 39.1 360 1000
Soil 58.8 720 1000
Sediment 0.088 3.24e+003 0
Persistence Time: 386 hr