SMILES : O=C(CCCC(CCC=C(C)C)C)C
CHEM : 6,10-dimethylundec-9-en-2-one
CAS NUM: 004433-36-7
MOL FOR: C13 H24 O1
MOL WT : 196.34
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 250.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0441 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.324
log Kow used: 4.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.495 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.75E-004 atm-m3/mole
Group Method: 3.46E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.556E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.44 (KowWin est)
Log Kaw used: -1.446 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.886
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6609
Biowin2 (Non-Linear Model) : 0.4422
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7428 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5423 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4500
Biowin6 (MITI Non-Linear Model): 0.4613
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0165
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): 5.75 Pa (0.0431 mm Hg)
Log Koa (Koawin est ): 5.886
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.22E-007
Octanol/air (Koa) model: 1.89E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.89E-005
Mackay model : 4.18E-005
Octanol/air (Koa) model: 1.51E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.6932 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.287 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): 3.03E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 695.7
Log Koc: 2.842
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.722 (BCF = 526.8)
log Kow used: 4.44 (estimated)
Volatilization from Water:
Henry LC: 0.000346 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.651 hours
Half-Life from Model Lake : 159 hours (6.623 days)
Removal In Wastewater Treatment:
Total removal: 57.13 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 50.33 percent
Total to Air: 6.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0348 0.512 1000
Water 9.99 900 1000
Soil 83.4 1.8e+003 1000
Sediment 6.53 8.1e+003 0
Persistence Time: 1.02e+003 hr