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CAS Number: 65820-56-6
SMILES : C(CCCCCCCC(C)CC)CCCCCCCCCCCCCCC
CHEM :
MOL FOR: C27 H56
MOL WT : 380.75
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 13.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 408.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.59E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000212 (Modified Grain method)
Subcooled liquid VP: 1.24E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00166 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.275e-009
log Kow used: 13.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8075e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.55E+002 atm-m3/mole (6.64E+007 Pa-m3/mole)
Group Method: 2.87E+003 atm-m3/mole (2.91E+008 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: 2.432E+002 atm-m3/mole (2.464E+007 Pa-m3/mole)
VP: 1.59E-006 mm Hg (source: MPBPVP)
WS: 3.28E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.53 (KowWin est)
Log Kaw used: 4.428 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.102
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6747
Biowin2 (Non-Linear Model) : 0.3649
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6561 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5675 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6665
Biowin6 (MITI Non-Linear Model): 0.7975
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7116
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.0173
BioHC Half-Life (days) : 104.0707
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00165 Pa (1.24E-005 mm Hg)
Log Koa (Koawin est ): 9.102
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00181
Octanol/air (Koa) model: 0.00031
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0615
Mackay model : 0.127
Octanol/air (Koa) model: 0.0242
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.4085 E-12 cm3/molecule-sec
Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.625 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0941 (Junge-Pankow, Mackay avg)
0.0242 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.446E+007 L/kg (MCI method)
Log Koc: 7.537 (MCI method)
Koc : 5.524E+011 L/kg (Kow method)
Log Koc: 11.742 (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 = 0.925 (BCF = 8.423 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.7787 days (HL = 600.7 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9078)
Log BAF Arnot-Gobas method (upper trophic) = 1.815 (BAF = 65.27)
log Kow used: 13.53 (estimated)
Volatilization from Water:
Henry LC: 655 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.991 hours
Half-Life from Model Lake : 185.3 hours (7.722 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.05 7.25 1000
Water 64.9 900 1000
Soil 32.9 1.8e+003 1000
Sediment 0.0789 8.1e+003 0
Persistence Time: 291 hr