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CAS Number: 68141-18-4
SMILES : O=C(CC(CCC=C(C)C)C)CCCCC
CHEM : 11-Tridecen-6-one, 8,12-dimethyl-
MOL FOR: C15 H28 O1
MOL WT : 224.39
------------------------------ 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) = 5.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 283.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00807 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08 (Modified Grain method)
Subcooled liquid VP: 0.00834 mm Hg (25 deg C, Mod-Grain method)
: 1.11 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7581
log Kow used: 5.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2644 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-003 atm-m3/mole (1.56E+002 Pa-m3/mole)
Group Method: 6.89E-004 atm-m3/mole (6.99E+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: 3.143E-003 atm-m3/mole (3.185E+002 Pa-m3/mole)
VP: 0.00807 mm Hg (source: MPBPVP)
WS: 0.758 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.43 (KowWin est)
Log Kaw used: -1.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.631
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7560
Biowin2 (Non-Linear Model) : 0.7708
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9792 (weeks )
Biowin4 (Primary Survey Model) : 3.7708 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4654
Biowin6 (MITI Non-Linear Model): 0.4736
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2493
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): 1.11 Pa (0.00834 mm Hg)
Log Koa (Koawin est ): 6.631
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.7E-006
Octanol/air (Koa) model: 1.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.74E-005
Mackay model : 0.000216
Octanol/air (Koa) model: 8.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.1401 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.187 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000157 (Junge-Pankow, Mackay avg)
8.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2574 L/kg (MCI method)
Log Koc: 3.411 (MCI method)
Koc : 1.331E+004 L/kg (Kow method)
Log Koc: 4.124 (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 = 3.247 (BCF = 1766 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4665 days (HL = 2.928 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.040 (BCF = 1096)
Log BAF Arnot-Gobas method (upper trophic) = 3.086 (BAF = 1219)
log Kow used: 5.43 (estimated)
Volatilization from Water:
Henry LC: 0.000689 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.801 hours
Half-Life from Model Lake : 156.2 hours (6.507 days)
Removal In Wastewater Treatment:
Total removal: 87.88 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 85.18 percent
Total to Air: 1.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0847 0.504 1000
Water 17.3 360 1000
Soil 81.2 720 1000
Sediment 1.41 3.24e+003 0
Persistence Time: 406 hr