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CAS Number: 20336-96-3
SMILES : O([Li])C(=O)CCCCCCCCCCCCC
CHEM :
MOL FOR: C14 H27 O2 Li1
MOL WT : 234.31
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 531.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.91E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.88E-009 (Modified Grain method)
Subcooled liquid VP: 4.32E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.76E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 405.2
log Kow used: 2.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.26869 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.214E-014 atm-m3/mole (2.243E-009 Pa-m3/mole)
VP: 2.91E-011 mm Hg (source: MPBPVP)
WS: 405 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8066
Biowin2 (Non-Linear Model) : 0.8646
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2954 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1324 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7237
Biowin6 (MITI Non-Linear Model): 0.8069
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9374
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): 5.76E-007 Pa (4.32E-009 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.21
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.8027 E-12 cm3/molecule-sec
Half-Life = 0.677 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.122 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1060 L/kg (MCI method)
Log Koc: 3.025 (MCI method)
Koc : 22.7 L/kg (Kow method)
Log Koc: 1.356 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3094 days (HL = 2.039 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.821 (BCF = 662.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.924 (BAF = 839.2)
log Kow used: 6.11 (expkow database)
Volatilization from Water:
Henry LC: 2.21E-014 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.048E+010 hours (1.687E+009 days)
Half-Life from Model Lake : 4.416E+011 hours (1.84E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.44 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.34 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000201 16.2 1000
Water 18.3 208 1000
Soil 81.2 416 1000
Sediment 0.47 1.87e+003 0
Persistence Time: 466 hr