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CAS Num: 006175-49-1
SMILES : O=C(CCCCCCCCCC)C
CHEM : 2-Dodecanone
MOL FOR: C12 H24 O1
MOL WT : 184.32
------------------------------ 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) = 4.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 242.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0527 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.03 (Mean VP of Antoine & Grain methods)
MP (exp database): 21 deg C
BP (exp database): 246.5 deg C
VP (exp database): 2.06E-02 mm Hg (2.75E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.99
log Kow used: 4.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.467 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.35E-004 atm-m3/mole (6.43E+001 Pa-m3/mole)
Group Method: 8.88E-004 atm-m3/mole (9.00E+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: 9.136E-004 atm-m3/mole (9.257E+001 Pa-m3/mole)
VP: 0.0527 mm Hg (source: MPBPVP)
WS: 14 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.18 (KowWin est)
Log Kaw used: -1.586 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.766
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7751
Biowin2 (Non-Linear Model) : 0.8559
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0677 (weeks )
Biowin4 (Primary Survey Model) : 3.8287 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7271
Biowin6 (MITI Non-Linear Model): 0.8746
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2012
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): 2.75 Pa (0.0206 mm Hg)
Log Koa (Koawin est ): 5.766
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09E-006
Octanol/air (Koa) model: 1.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.94E-005
Mackay model : 8.74E-005
Octanol/air (Koa) model: 1.15E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.2384 E-12 cm3/molecule-sec
Half-Life = 0.702 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.423 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.34E-005 (Junge-Pankow, Mackay avg)
1.15E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 548.7 L/kg (MCI method)
Log Koc: 2.739 (MCI method)
Koc : 2709 L/kg (Kow method)
Log Koc: 3.433 (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 = 1.054 (BCF = 11.32 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1616 days (HL = 0.6893 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.392 (BCF = 246.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.393 (BAF = 246.9)
log Kow used: 4.18 (estimated)
Volatilization from Water:
Henry LC: 0.000888 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.281 hours
Half-Life from Model Lake : 138.7 hours (5.78 days)
Removal In Wastewater Treatment:
Total removal: 52.32 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 34.90 percent
Total to Air: 17.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.04 16.8 1000
Water 20 360 1000
Soil 76.6 720 1000
Sediment 0.424 3.24e+003 0
Persistence Time: 348 hr