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CAS Number: 129228-21-3
SMILES : CC(C)CC(COC)(COC)C(C)C
CHEM :
MOL FOR: C12 H26 O2
MOL WT : 202.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.20 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.444 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 59.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 46.92
log Kow used: 3.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 853.91 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E-004 atm-m3/mole (1.31E+001 Pa-m3/mole)
Group Method: 2.94E-005 atm-m3/mole (2.98E+000 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: 2.519E-003 atm-m3/mole (2.553E+002 Pa-m3/mole)
VP: 0.444 mm Hg (source: MPBPVP)
WS: 46.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.46 (KowWin est)
Log Kaw used: -2.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.738
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2274
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5226 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3829 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2301
Biowin6 (MITI Non-Linear Model): 0.1273
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7438
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): 54.5 Pa (0.409 mm Hg)
Log Koa (Koawin est ): 5.738
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.5E-008
Octanol/air (Koa) model: 1.34E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.99E-006
Mackay model : 4.4E-006
Octanol/air (Koa) model: 1.07E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.5294 E-12 cm3/molecule-sec
Half-Life = 0.475 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.697 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.19E-006 (Junge-Pankow, Mackay avg)
1.07E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 171.9 L/kg (MCI method)
Log Koc: 2.235 (MCI method)
Koc : 454.7 L/kg (Kow method)
Log Koc: 2.658 (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 = 1.952 (BCF = 89.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1757 days (HL = 0.6673 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.165 (BCF = 146.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.165 (BAF = 146.4)
log Kow used: 3.46 (estimated)
Volatilization from Water:
Henry LC: 2.94E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 29.78 hours (1.241 days)
Half-Life from Model Lake : 444.1 hours (18.51 days)
Removal In Wastewater Treatment:
Total removal: 13.47 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.89 percent
Total to Air: 1.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.646 11.4 1000
Water 20.7 900 1000
Soil 78.4 1.8e+003 1000
Sediment 0.214 8.1e+003 0
Persistence Time: 888 hr