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CAS Num: 000123-18-2
SMILES : O=C(CC(CC(C)C)C)CC(C)C
CHEM : 4-Nonanone, 2,6,8-trimethyl-
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) = 3.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 208.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -17.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.344 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 45.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.58
log Kow used: 3.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58.68 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: 1.54E-003 atm-m3/mole (1.56E+002 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: 3.866E-003 atm-m3/mole (3.917E+002 Pa-m3/mole)
VP: 0.344 mm Hg (source: MPBPVP)
WS: 21.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.96 (KowWin est)
Log Kaw used: -1.586 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.546
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6666
Biowin2 (Non-Linear Model) : 0.4846
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7694 (weeks )
Biowin4 (Primary Survey Model) : 3.5596 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2798
Biowin6 (MITI Non-Linear Model): 0.2940
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3732
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 42.4 Pa (0.318 mm Hg)
Log Koa (Koawin est ): 5.546
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.08E-008
Octanol/air (Koa) model: 8.63E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.56E-006
Mackay model : 5.66E-006
Octanol/air (Koa) model: 6.9E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.2311 E-12 cm3/molecule-sec
Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.11E-006 (Junge-Pankow, Mackay avg)
6.9E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 357.7 L/kg (MCI method)
Log Koc: 2.554 (MCI method)
Koc : 2047 L/kg (Kow method)
Log Koc: 3.311 (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 = 2.283 (BCF = 191.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2470 days (HL = 0.5663 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.284 (BCF = 192.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.284 (BAF = 192.3)
log Kow used: 3.96 (estimated)
Volatilization from Water:
Henry LC: 0.00154 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.902 hours
Half-Life from Model Lake : 134.6 hours (5.608 days)
Removal In Wastewater Treatment:
Total removal: 52.80 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 23.81 percent
Total to Air: 28.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.11 11 1000
Water 24.5 360 1000
Soil 72 720 1000
Sediment 0.367 3.24e+003 0
Persistence Time: 272 hr