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CAS Number: 55030-62-1
SMILES : CCCCCC(C)CCCC(C)CCC
CHEM : TRIDECANE, 4,8-DIMETHYL-
MOL FOR: C15 H32
MOL WT : 212.42
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 7.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.51 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.075 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.003826
log Kow used: 7.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00079401 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.19E+001 atm-m3/mole (2.22E+006 Pa-m3/mole)
Group Method: 5.48E+001 atm-m3/mole (5.55E+006 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: 5.479E+000 atm-m3/mole (5.552E+005 Pa-m3/mole)
VP: 0.075 mm Hg (source: MPBPVP)
WS: 0.00383 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.56 (KowWin est)
Log Kaw used: 2.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.608
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7548
Biowin2 (Non-Linear Model) : 0.8625
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0281 (weeks )
Biowin4 (Primary Survey Model) : 3.8103 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4252
Biowin6 (MITI Non-Linear Model): 0.5342
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1023
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2818
BioHC Half-Life (days) : 19.1344
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.6 Pa (0.072 mm Hg)
Log Koa (Koawin est ): 4.608
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.12E-007
Octanol/air (Koa) model: 9.95E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.13E-005
Mackay model : 2.5E-005
Octanol/air (Koa) model: 7.96E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.7282 E-12 cm3/molecule-sec
Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.853 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.81E-005 (Junge-Pankow, Mackay avg)
7.96E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.26E+004 L/kg (MCI method)
Log Koc: 4.354 (MCI method)
Koc : 3.639E+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 v3.00):
Log BCF from regression-based method = 3.253 (BCF = 1789 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0918 days (HL = 12.35 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.737 (BCF = 545.5)
Log BAF Arnot-Gobas method (upper trophic) = 4.751 (BAF = 5.635e+004)
log Kow used: 7.56 (estimated)
Volatilization from Water:
Henry LC: 21.9 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.487 hours
Half-Life from Model Lake : 138.4 hours (5.768 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.51 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 62.59 percent
Total to Air: 36.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10 13.7 1000
Water 71 360 1000
Soil 2.2 720 1000
Sediment 16.8 3.24e+003 0
Persistence Time: 122 hr