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CAS Number: 65820-52-2
SMILES : C(CCCCCCCC(C)CC)CCCCCCCCCCCCC
CHEM :
MOL FOR: C25 H52
MOL WT : 352.69
------------------------------ 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) = 12.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 385.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.49E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00113 (Modified Grain method)
Subcooled liquid VP: 4.28E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0057 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.35e-008
log Kow used: 12.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.5269e-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 : 3.72E+002 atm-m3/mole (3.77E+007 Pa-m3/mole)
Group Method: 1.44E+003 atm-m3/mole (1.46E+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: 1.176E+002 atm-m3/mole (1.192E+007 Pa-m3/mole)
VP: 8.49E-006 mm Hg (source: MPBPVP)
WS: 3.35E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.55 (KowWin est)
Log Kaw used: 4.182 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.368
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6881
Biowin2 (Non-Linear Model) : 0.4611
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7181 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6080 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6512
Biowin6 (MITI Non-Linear Model): 0.7895
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6596
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8845
BioHC Half-Life (days) : 76.6525
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00571 Pa (4.28E-005 mm Hg)
Log Koa (Koawin est ): 8.368
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000526
Octanol/air (Koa) model: 5.73E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0186
Mackay model : 0.0404
Octanol/air (Koa) model: 0.00456
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.5824 E-12 cm3/molecule-sec
Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.939 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0295 (Junge-Pankow, Mackay avg)
0.00456 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.038E+007 L/kg (MCI method)
Log Koc: 7.016 (MCI method)
Koc : 7.794E+010 L/kg (Kow method)
Log Koc: 10.892 (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 = 1.407 (BCF = 25.51 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5004 days (HL = 316.5 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.002 (BCF = 0.9961)
Log BAF Arnot-Gobas method (upper trophic) = 2.599 (BAF = 396.8)
log Kow used: 12.55 (estimated)
Volatilization from Water:
Henry LC: 372 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.916 hours
Half-Life from Model Lake : 178.4 hours (7.432 days)
Removal In Wastewater Treatment:
Total removal: 94.05 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.65 7.88 1000
Water 75.9 900 1000
Soil 21.2 1.8e+003 1000
Sediment 0.265 8.1e+003 0
Persistence Time: 248 hr