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CAS Num: 013439-98-0
SMILES : CC(C)CC(OCC(C)C)OCC(C)C
CHEM :
MOL FOR: C13 H28 O2
MOL WT : 216.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 218.60 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.211 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 28.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.02
log Kow used: 4.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54.357 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.60E-004 atm-m3/mole (8.71E+001 Pa-m3/mole)
Group Method: 1.94E-003 atm-m3/mole (1.97E+002 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: 9.979E-003 atm-m3/mole (1.011E+003 Pa-m3/mole)
VP: 0.211 mm Hg (source: MPBPVP)
WS: 6.02 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (KowWin est)
Log Kaw used: -1.454 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.874
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0502
Biowin2 (Non-Linear Model) : 0.0010
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7037 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5161 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0194
Biowin6 (MITI Non-Linear Model): 0.0507
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7413
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): 26.3 Pa (0.197 mm Hg)
Log Koa (Koawin est ): 5.874
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-007
Octanol/air (Koa) model: 1.84E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.13E-006
Mackay model : 9.14E-006
Octanol/air (Koa) model: 1.47E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.1320 E-12 cm3/molecule-sec
Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.120 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.63E-006 (Junge-Pankow, Mackay avg)
1.47E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 288.8 L/kg (MCI method)
Log Koc: 2.461 (MCI method)
Koc : 1544 L/kg (Kow method)
Log Koc: 3.189 (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 = 2.585 (BCF = 384.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0010 days (HL = 0.9977 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.562 (BCF = 364.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.562 (BAF = 365)
log Kow used: 4.42 (estimated)
Volatilization from Water:
Henry LC: 0.00086 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.502 hours
Half-Life from Model Lake : 150.6 hours (6.277 days)
Removal In Wastewater Treatment:
Total removal: 60.87 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 47.26 percent
Total to Air: 13.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.23 6.24 1000
Water 20 900 1000
Soil 78.5 1.8e+003 1000
Sediment 0.326 8.1e+003 0
Persistence Time: 467 hr