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CAS Number: 5340-26-1
SMILES : O=C(OCC(C)(C)C)C(C)(C)C
CHEM :
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ 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) = 3.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 170.09 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.56 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 207 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 51.69
log Kow used: 3.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 276.58 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-003 atm-m3/mole (1.29E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.841E-003 atm-m3/mole (6.932E+002 Pa-m3/mole)
VP: 1.56 mm Hg (source: MPBPVP)
WS: 51.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (KowWin est)
Log Kaw used: -1.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.875
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4719
Biowin2 (Non-Linear Model) : 0.7677
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5344 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5213 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7305
Biowin6 (MITI Non-Linear Model): 0.7929
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1120
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): 188 Pa (1.41 mm Hg)
Log Koa (Koawin est ): 4.875
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.6E-008
Octanol/air (Koa) model: 1.84E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.76E-007
Mackay model : 1.28E-006
Octanol/air (Koa) model: 1.47E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.8418 E-12 cm3/molecule-sec
Half-Life = 3.764 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 45.166 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.26E-007 (Junge-Pankow, Mackay avg)
1.47E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 94.62 L/kg (MCI method)
Log Koc: 1.976 (MCI method)
Koc : 700.2 L/kg (Kow method)
Log Koc: 2.845 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.932E-003 L/mol-sec
Kb Half-Life at pH 8: 11.366 years
Kb Half-Life at pH 7: 113.656 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.035 (BCF = 108.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7385 days (HL = 0.1826 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.813 (BCF = 65.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.813 (BAF = 65.09)
log Kow used: 3.59 (estimated)
Volatilization from Water:
Henry LC: 0.00127 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.944 hours
Half-Life from Model Lake : 131.3 hours (5.469 days)
Removal In Wastewater Treatment:
Total removal: 42.65 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 12.78 percent
Total to Air: 29.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 16.6 90.3 1000
Water 33.6 900 1000
Soil 49.6 1.8e+003 1000
Sediment 0.217 8.1e+003 0
Persistence Time: 269 hr