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CAS Num: 093981-63-6
SMILES : C1(C(C)C)CCC(CC(=O))CC1
CHEM :
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ 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) = 3.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 226.54 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0935 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 28.08
log Kow used: 3.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 311.22 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.83E-004 atm-m3/mole (3.88E+001 Pa-m3/mole)
Group Method: 2.68E-004 atm-m3/mole (2.72E+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: 7.373E-004 atm-m3/mole (7.471E+001 Pa-m3/mole)
VP: 0.0935 mm Hg (source: MPBPVP)
WS: 28.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.92 (KowWin est)
Log Kaw used: -1.805 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.725
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9521
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8496 (weeks )
Biowin4 (Primary Survey Model) : 3.8016 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7263
Biowin6 (MITI Non-Linear Model): 0.8126
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2585
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): 11.7 Pa (0.0878 mm Hg)
Log Koa (Koawin est ): 5.725
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.56E-007
Octanol/air (Koa) model: 1.3E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.26E-006
Mackay model : 2.05E-005
Octanol/air (Koa) model: 1.04E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.0512 E-12 cm3/molecule-sec
Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.849 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.49E-005 (Junge-Pankow, Mackay avg)
1.04E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 96.72 L/kg (MCI method)
Log Koc: 1.986 (MCI method)
Koc : 731.3 L/kg (Kow method)
Log Koc: 2.864 (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 = 2.254 (BCF = 179.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2164 days (HL = 1.646 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.587 (BCF = 386.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.588 (BAF = 387)
log Kow used: 3.92 (estimated)
Volatilization from Water:
Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.158 hours
Half-Life from Model Lake : 154.1 hours (6.422 days)
Removal In Wastewater Treatment:
Total removal: 33.63 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 25.11 percent
Total to Air: 8.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.31 5.7 1000
Water 26.9 360 1000
Soil 71.6 720 1000
Sediment 0.154 3.24e+003 0
Persistence Time: 312 hr