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CAS Number: 483-73-8
SMILES : C(C(C(CC1)C)CCC2C)(C1C(C)C)C2
CHEM :
MOL FOR: C15 H28
MOL WT : 208.39
------------------------------ 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) = 6.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0505 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.73 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04277
log Kow used: 6.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0090452 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E+000 atm-m3/mole (1.46E+005 Pa-m3/mole)
Group Method: 1.51E+000 atm-m3/mole (1.53E+005 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: 3.238E-001 atm-m3/mole (3.280E+004 Pa-m3/mole)
VP: 0.0505 mm Hg (source: MPBPVP)
WS: 0.0428 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.36 (KowWin est)
Log Kaw used: 1.770 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.590
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6483
Biowin2 (Non-Linear Model) : 0.5124
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7387 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5471 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2040
Biowin6 (MITI Non-Linear Model): 0.0485
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0509
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5548
BioHC Half-Life (days) : 35.8787
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.55 Pa (0.0491 mm Hg)
Log Koa (Koawin est ): 4.590
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.58E-007
Octanol/air (Koa) model: 9.55E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.66E-005
Mackay model : 3.67E-005
Octanol/air (Koa) model: 7.64E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.8209 E-12 cm3/molecule-sec
Half-Life = 0.399 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.786 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.66E-005 (Junge-Pankow, Mackay avg)
7.64E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.981E+004 L/kg (MCI method)
Log Koc: 4.297 (MCI method)
Koc : 3.307E+005 L/kg (Kow method)
Log Koc: 5.519 (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 = 3.862 (BCF = 7277 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8637 days (HL = 73.07 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.011 (BCF = 1.025e+004)
Log BAF Arnot-Gobas method (upper trophic) = 6.016 (BAF = 1.038e+006)
log Kow used: 6.36 (estimated)
Volatilization from Water:
Henry LC: 1.44 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.474 hours
Half-Life from Model Lake : 137.1 hours (5.713 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.45 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 61.91 percent
Total to Air: 37.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.99 9.57 1000
Water 40.4 900 1000
Soil 13.2 1.8e+003 1000
Sediment 41.4 8.1e+003 0
Persistence Time: 203 hr