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CAS Number: 10544-95-3
SMILES : CCCCCCCCCCCCCCC(C)CCC
CHEM :
MOL FOR: C19 H40
MOL WT : 268.53
------------------------------ 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) = 9.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00186 (Modified Grain method)
VP (Pa, 25 deg C) : 0.248 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.433e-005
log Kow used: 9.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2589e-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 : 6.79E+001 atm-m3/mole (6.88E+006 Pa-m3/mole)
Group Method: 1.81E+002 atm-m3/mole (1.84E+007 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: 1.914E+001 atm-m3/mole (1.940E+006 Pa-m3/mole)
VP: 0.00186 mm Hg (source: MPBPVP)
WS: 3.43E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.60 (KowWin est)
Log Kaw used: 3.443 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.157
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7281
Biowin2 (Non-Linear Model) : 0.7387
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9041 (weeks )
Biowin4 (Primary Survey Model) : 3.7294 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6051
Biowin6 (MITI Non-Linear Model): 0.7639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5036
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4861
BioHC Half-Life (days) : 30.6280
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.248 Pa (0.00186 mm Hg)
Log Koa (Koawin est ): 6.157
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.21E-005
Octanol/air (Koa) model: 3.52E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000437
Mackay model : 0.000967
Octanol/air (Koa) model: 2.82E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.1041 E-12 cm3/molecule-sec
Half-Life = 0.444 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.325 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000702 (Junge-Pankow, Mackay avg)
2.82E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.832E+005 L/kg (MCI method)
Log Koc: 5.452 (MCI method)
Koc : 2.145E+008 L/kg (Kow method)
Log Koc: 8.331 (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 = 2.254 (BCF = 179.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6655 days (HL = 46.29 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.337 (BCF = 21.72)
Log BAF Arnot-Gobas method (upper trophic) = 4.406 (BAF = 2.544e+004)
log Kow used: 9.60 (estimated)
Volatilization from Water:
Henry LC: 67.9 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.672 hours
Half-Life from Model Lake : 155.6 hours (6.485 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.47 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 85.23 percent
Total to Air: 9.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.5 10.6 1000
Water 83.6 360 1000
Soil 6.39 720 1000
Sediment 3.49 3.24e+003 0
Persistence Time: 135 hr