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CAS Number: 54460-99-0
SMILES : OC(CC)(CC(C)C)CC(C)C
CHEM :
MOL FOR: C11 H24 O1
MOL WT : 172.31
------------------------------ 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) = 4.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -11.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0704 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.39 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 71.5
log Kow used: 4.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 171.78 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.26E-005 atm-m3/mole (7.35E+000 Pa-m3/mole)
Group Method: 1.69E-004 atm-m3/mole (1.71E+001 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: 2.232E-004 atm-m3/mole (2.262E+001 Pa-m3/mole)
VP: 0.0704 mm Hg (source: MPBPVP)
WS: 71.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.02 (KowWin est)
Log Kaw used: -2.528 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.548
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4816
Biowin2 (Non-Linear Model) : 0.2384
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6063 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4457 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3161
Biowin6 (MITI Non-Linear Model): 0.2966
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1497
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.44 Pa (0.0633 mm Hg)
Log Koa (Koawin est ): 6.548
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.55E-007
Octanol/air (Koa) model: 8.67E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.28E-005
Mackay model : 2.84E-005
Octanol/air (Koa) model: 6.94E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.0290 E-12 cm3/molecule-sec
Half-Life = 0.593 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.119 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.06E-005 (Junge-Pankow, Mackay avg)
6.94E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 124.1 L/kg (MCI method)
Log Koc: 2.094 (MCI method)
Koc : 546.1 L/kg (Kow method)
Log Koc: 2.737 (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 = 2.320 (BCF = 208.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1260 days (HL = 0.7481 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.390 (BCF = 245.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.391 (BAF = 245.8)
log Kow used: 4.02 (estimated)
Volatilization from Water:
Henry LC: 7.26E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.93 hours
Half-Life from Model Lake : 240.2 hours (10.01 days)
Removal In Wastewater Treatment:
Total removal: 33.07 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 30.23 percent
Total to Air: 2.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.09 14.2 1000
Water 21.4 900 1000
Soil 77.4 1.8e+003 1000
Sediment 0.169 8.1e+003 0
Persistence Time: 761 hr