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CAS Number: 544-01-4
SMILES : O(CCC(C)C)CCC(C)C
CHEM : Butane, 1,1'-oxybis 3-methyl-
MOL FOR: C10 H22 O1
MOL WT : 158.29
------------------------------ 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) = 3.85
Log Kow (Exper. database match) = 4.25
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 161.01 (Adapted Stein & Brown method)
Melting Pt (deg C): -49.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.87 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 249 (Mean VP of Antoine & Grain methods)
BP (exp database): 172.5 deg C
VP (exp database): 1.40E+00 mm Hg (1.87E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.35
log Kow used: 4.25 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 200 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 171.02 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.32E-003 atm-m3/mole (8.43E+002 Pa-m3/mole)
Group Method: 1.04E-002 atm-m3/mole (1.06E+003 Pa-m3/mole)
Exper Database: 1.46E-03 atm-m3/mole (1.48E+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: 2.382E-002 atm-m3/mole (2.414E+003 Pa-m3/mole)
VP: 1.87 mm Hg (source: MPBPVP)
WS: 16.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.25 (exp database)
Log Kaw used: -1.224 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.474
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3248
Biowin2 (Non-Linear Model) : 0.0649
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8407 (weeks )
Biowin4 (Primary Survey Model) : 3.6096 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3407
Biowin6 (MITI Non-Linear Model): 0.3647
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0328
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): 187 Pa (1.4 mm Hg)
Log Koa (Koawin est ): 5.474
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-008
Octanol/air (Koa) model: 7.31E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-007
Mackay model : 1.29E-006
Octanol/air (Koa) model: 5.85E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.4989 E-12 cm3/molecule-sec
Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.668 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.33E-007 (Junge-Pankow, Mackay avg)
5.85E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 251.4 L/kg (MCI method)
Log Koc: 2.400 (MCI method)
Koc : 1532 L/kg (Kow method)
Log Koc: 3.185 (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 = 2.471 (BCF = 295.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0347 days (HL = 1.083 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.146 (BCF = 140)
Log BAF Arnot-Gobas method (upper trophic) = 2.146 (BAF = 140)
log Kow used: 4.25 (expkow database)
Volatilization from Water:
Henry LC: 0.00146 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.788 hours
Half-Life from Model Lake : 125 hours (5.209 days)
Removal In Wastewater Treatment:
Total removal: 59.84 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 36.86 percent
Total to Air: 22.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.07 9.34 1000
Water 27.2 360 1000
Soil 69.4 720 1000
Sediment 0.309 3.24e+003 0
Persistence Time: 247 hr