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CAS Num: 003842-03-3
SMILES : O(C(OCC)CC(C)C)CC
CHEM : Butane, 1,1-diethoxy-3-methyl-
MOL FOR: C9 H20 O2
MOL WT : 160.26
------------------------------ 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) = 2.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 161.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -43.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.03 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 403 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 407.1
log Kow used: 2.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2015.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.77E-004 atm-m3/mole (2.81E+001 Pa-m3/mole)
Group Method: 3.38E-004 atm-m3/mole (3.42E+001 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: 1.569E-003 atm-m3/mole (1.590E+002 Pa-m3/mole)
VP: 3.03 mm Hg (source: MPBPVP)
WS: 407 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (KowWin est)
Log Kaw used: -1.946 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.546
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0235
Biowin2 (Non-Linear Model) : 0.0022
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8277 (weeks )
Biowin4 (Primary Survey Model) : 3.5970 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2869
Biowin6 (MITI Non-Linear Model): 0.2408
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2504
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): 369 Pa (2.77 mm Hg)
Log Koa (Koawin est ): 4.546
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.12E-009
Octanol/air (Koa) model: 8.63E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.93E-007
Mackay model : 6.5E-007
Octanol/air (Koa) model: 6.9E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2141 E-12 cm3/molecule-sec
Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.090 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.72E-007 (Junge-Pankow, Mackay avg)
6.9E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 37.01 L/kg (MCI method)
Log Koc: 1.568 (MCI method)
Koc : 152.1 L/kg (Kow method)
Log Koc: 2.182 (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 = 1.386 (BCF = 24.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5235 days (HL = 0.2996 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.494 (BCF = 31.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.494 (BAF = 31.2)
log Kow used: 2.60 (estimated)
Volatilization from Water:
Henry LC: 0.000277 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.968 hours
Half-Life from Model Lake : 149.4 hours (6.226 days)
Removal In Wastewater Treatment:
Total removal: 14.43 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.06 percent
Total to Air: 11.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.09 10.2 1000
Water 34.8 360 1000
Soil 62 720 1000
Sediment 0.117 3.24e+003 0
Persistence Time: 249 hr