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CAS Number: 155800-89-8
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O
CHEM :
MOL FOR: C32 H66 O2
MOL WT : 482.88
------------------------------ 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) = 13.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 539.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.24E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 4.32E-012 (Modified Grain method)
Subcooled liquid VP: 3.39E-012 mm Hg (25 deg C, Mod-Grain method)
: 4.52E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.408e-009
log Kow used: 13.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.8288e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.43E-004 atm-m3/mole (6.51E+001 Pa-m3/mole)
Group Method: 4.88E-006 atm-m3/mole (4.95E-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: 6.040E-006 atm-m3/mole (6.121E-001 Pa-m3/mole)
VP: 3.24E-014 mm Hg (source: MPBPVP)
WS: 3.41E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.39 (KowWin est)
Log Kaw used: -1.580 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.970
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0520
Biowin2 (Non-Linear Model) : 0.8884
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0487 (weeks )
Biowin4 (Primary Survey Model) : 3.9481 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8810
Biowin6 (MITI Non-Linear Model): 0.9212
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7030
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): 4.52E-010 Pa (3.39E-012 mm Hg)
Log Koa (Koawin est ): 14.970
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.64E+003
Octanol/air (Koa) model: 229
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 = 60.1966 E-12 cm3/molecule-sec
Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.132 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 : 4.685E+006 L/kg (MCI method)
Log Koc: 6.671 (MCI method)
Koc : 3.226E+007 L/kg (Kow method)
Log Koc: 7.509 (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 = 0.995 (BCF = 9.878 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0690 days (HL = 117.2 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9005)
Log BAF Arnot-Gobas method (upper trophic) = 1.306 (BAF = 20.22)
log Kow used: 13.39 (estimated)
Volatilization from Water:
Henry LC: 0.000643 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.243 hours
Half-Life from Model Lake : 230.5 hours (9.606 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 0.323 4.26 1000
Water 22.7 360 1000
Soil 77 720 1000
Sediment 0.00256 3.24e+003 0
Persistence Time: 510 hr