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CAS Number: 13262-24-3
SMILES : CC(C)COC(C(C)C)OCC(C)C
CHEM : 2-methyl-1,1-bis(2-methylpropoxy)propane
MOL FOR: C12 H26 O2
MOL WT : 202.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 199.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.54 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 72 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 18.71
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 175.05 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.48E-004 atm-m3/mole (6.56E+001 Pa-m3/mole)
Group Method: 1.38E-003 atm-m3/mole (1.39E+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: 7.684E-003 atm-m3/mole (7.786E+002 Pa-m3/mole)
VP: 0.54 mm Hg (source: MPBPVP)
WS: 18.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -1.577 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.507
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0435
Biowin2 (Non-Linear Model) : 0.0012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7347 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5363 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0117
Biowin6 (MITI Non-Linear Model): 0.0496
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7673
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): 66.1 Pa (0.496 mm Hg)
Log Koa (Koawin est ): 5.507
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.54E-008
Octanol/air (Koa) model: 7.89E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.64E-006
Mackay model : 3.63E-006
Octanol/air (Koa) model: 6.31E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.7190 E-12 cm3/molecule-sec
Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.231 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.63E-006 (Junge-Pankow, Mackay avg)
6.31E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 161.7 L/kg (MCI method)
Log Koc: 2.209 (MCI method)
Koc : 827.4 L/kg (Kow method)
Log Koc: 2.918 (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 = 2.261 (BCF = 182.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1402 days (HL = 0.7241 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.358 (BCF = 228.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.358 (BAF = 228.3)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 0.000648 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.737 hours
Half-Life from Model Lake : 149.1 hours (6.214 days)
Removal In Wastewater Treatment:
Total removal: 40.90 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 24.42 percent
Total to Air: 16.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.47 6.46 1000
Water 23.9 900 1000
Soil 74.4 1.8e+003 1000
Sediment 0.234 8.1e+003 0
Persistence Time: 412 hr