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CAS Number: 86198-35-8
SMILES : CCOC(OCC)CC(C)CC(C)(C)C
CHEM :
MOL FOR: C13 H28 O2
MOL WT : 216.37
------------------------------ 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) = 4.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 222.52 (Adapted Stein & Brown method)
Melting Pt (deg C): -1.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.174 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 23.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.609
log Kow used: 4.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47.635 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: 1.62E-003 atm-m3/mole (1.64E+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: 8.832E-003 atm-m3/mole (8.949E+002 Pa-m3/mole)
VP: 0.174 mm Hg (source: MPBPVP)
WS: 5.61 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.46 (KowWin est)
Log Kaw used: -1.454 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.914
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2341
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4916 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3627 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2378
Biowin6 (MITI Non-Linear Model): 0.1300
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7178
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): 21.7 Pa (0.163 mm Hg)
Log Koa (Koawin est ): 5.914
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38E-007
Octanol/air (Koa) model: 2.01E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.99E-006
Mackay model : 1.1E-005
Octanol/air (Koa) model: 1.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.5105 E-12 cm3/molecule-sec
Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.666 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.01E-006 (Junge-Pankow, Mackay avg)
1.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 279.6 L/kg (MCI method)
Log Koc: 2.446 (MCI method)
Koc : 1625 L/kg (Kow method)
Log Koc: 3.211 (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 = 2.608 (BCF = 405.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1182 days (HL = 1.313 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.667 (BCF = 464.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.668 (BAF = 466.1)
log Kow used: 4.46 (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: 62.38 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 49.35 percent
Total to Air: 12.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.78 9.33 1000
Water 20.2 900 1000
Soil 77.7 1.8e+003 1000
Sediment 0.32 8.1e+003 0
Persistence Time: 463 hr