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CAS Num: 000142-96-1
SMILES : O(CCCC)CCCC
CHEM : Butane, 1,1 -oxybis-
MOL FOR: C8 H18 O1
MOL WT : 130.23
------------------------------ 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) = 3.01
Log Kow (Exper. database match) = 3.21
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 143.56 (Adapted Stein & Brown method)
Melting Pt (deg C): -50.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.69 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.03E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -95.2 deg C
BP (exp database): 140.8 deg C
VP (exp database): 6.01E+00 mm Hg (8.01E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 166.5
log Kow used: 3.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 300 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 594.12 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.72E-003 atm-m3/mole (4.78E+002 Pa-m3/mole)
Group Method: 3.62E-003 atm-m3/mole (3.67E+002 Pa-m3/mole)
Exper Database: 6.00E-03 atm-m3/mole (6.08E+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: 7.914E-003 atm-m3/mole (8.019E+002 Pa-m3/mole)
VP: 7.69 mm Hg (source: MPBPVP)
WS: 167 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (exp database)
Log Kaw used: -0.610 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.820
Log Koa (experimental database): 3.890
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5550
Biowin2 (Non-Linear Model) : 0.8049
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4994 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1882 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6235
Biowin6 (MITI Non-Linear Model): 0.7815
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0598
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 801 Pa (6.01 mm Hg)
Log Koa (Exp database): 3.890
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.74E-009
Octanol/air (Koa) model: 1.91E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-007
Mackay model : 3E-007
Octanol/air (Koa) model: 1.52E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.6895 E-12 cm3/molecule-sec
Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.199 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.17E-007 (Junge-Pankow, Mackay avg)
1.52E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 107 L/kg (MCI method)
Log Koc: 2.029 (MCI method)
Koc : 407.4 L/kg (Kow method)
Log Koc: 2.610 (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 = 1.785 (BCF = 60.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2041 days (HL = 0.625 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.993 (BCF = 98.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.993 (BAF = 98.45)
log Kow used: 3.21 (expkow database)
Volatilization from Water:
Henry LC: 0.006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.276 hours
Half-Life from Model Lake : 109.6 hours (4.567 days)
Removal In Wastewater Treatment:
Total removal: 71.49 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 5.05 percent
Total to Air: 66.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.09 8.91 1000
Water 54.7 208 1000
Soil 36 416 1000
Sediment 0.287 1.87e+003 0
Persistence Time: 91.4 hr