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CAS Number: 138416-85-0
SMILES : CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO
CHEM :
MOL FOR: C28 H56 O2
MOL WT : 424.76
------------------------------ 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) = 10.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 493.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.57E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.09E-010 (Modified Grain method)
Subcooled liquid VP: 2.98E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.97E-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): 6.435e-006
log Kow used: 10.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7844e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.16E-006 atm-m3/mole (2.19E-001 Pa-m3/mole)
Group Method: 2.56E-006 atm-m3/mole (2.60E-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: 3.969E-007 atm-m3/mole (4.022E-002 Pa-m3/mole)
VP: 4.57E-012 mm Hg (source: MPBPVP)
WS: 6.44E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.58 (KowWin est)
Log Kaw used: -4.054 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.634
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8193
Biowin2 (Non-Linear Model) : 0.3742
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6963 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6112 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0126
Biowin6 (MITI Non-Linear Model): 0.9640
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8554
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): 3.97E-008 Pa (2.98E-010 mm Hg)
Log Koa (Koawin est ): 14.634
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 75.5
Octanol/air (Koa) model: 106
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.4220 E-12 cm3/molecule-sec
Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.889 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.452E+005 L/kg (MCI method)
Log Koc: 5.872 (MCI method)
Koc : 3.642E+006 L/kg (Kow method)
Log Koc: 6.561 (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 = 1.774 (BCF = 59.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2912 days (HL = 19.55 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.273 (BCF = 1.877)
Log BAF Arnot-Gobas method (upper trophic) = 2.628 (BAF = 424.1)
log Kow used: 10.58 (estimated)
Volatilization from Water:
Henry LC: 2.56E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 473.5 hours (19.73 days)
Half-Life from Model Lake : 5338 hours (222.4 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.172 5.78 1000
Water 15.8 900 1000
Soil 83.6 1.8e+003 1000
Sediment 0.37 8.1e+003 0
Persistence Time: 1.21e+003 hr