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CAS Number: 4485-12-5
SMILES : O([Li])C(=O)CCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C18 H35 O2 Li1
MOL WT : 290.42
------------------------------ 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) = 4.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 578.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 249.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.35E-010 (Modified Grain method)
Subcooled liquid VP: 2.75E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.67E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.12
log Kow used: 4.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0023682 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: 9.368E-014 atm-m3/mole (9.492E-009 Pa-m3/mole)
VP: 1.01E-012 mm Hg (source: MPBPVP)
WS: 4.12 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) : 0.7799
Biowin2 (Non-Linear Model) : 0.7421
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1714 (weeks )
Biowin4 (Primary Survey Model) : 4.0514 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7545
Biowin6 (MITI Non-Linear Model): 0.8217
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0414
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): 3.67E-008 Pa (2.75E-010 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 81.8
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.4549 E-12 cm3/molecule-sec
Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.982 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (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 : 1.17E+004 L/kg (MCI method)
Log Koc: 4.068 (MCI method)
Koc : 275.5 L/kg (Kow method)
Log Koc: 2.440 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9138 days (HL = 8.201 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.960 (BCF = 91.18)
Log BAF Arnot-Gobas method (upper trophic) = 3.908 (BAF = 8087)
log Kow used: 8.23 (expkow database)
Volatilization from Water:
Henry LC: 9.37E-014 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.065E+010 hours (4.438E+008 days)
Half-Life from Model Lake : 1.162E+011 hours (4.841E+009 days)
Removal In Wastewater Treatment:
Total removal: 36.33 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 35.96 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 0.00831 12 1000
Water 14.9 360 1000
Soil 79.9 720 1000
Sediment 5.18 3.24e+003 0
Persistence Time: 817 hr