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CAS Num: 000871-22-7
SMILES : O(CCCC)CCOCCCC
CHEM : BUTANE, 1,1'-[ETHYLIDENEBIS(OXY)]BIS-
MOL FOR: C10 H22 O2
MOL WT : 174.29
------------------------------ 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) = 2.74
Log Kow (Exper. database match) = 2.48
Exper. Ref: FUNASAKI,N ET AL. (1984)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 207.23 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.442 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 59 (Mean VP of Antoine & Grain methods)
MP (exp database): -69.1 deg C
BP (exp database): 203.3 deg C
VP (exp database): 9.00E-02 mm Hg (1.20E+001 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 447.2
log Kow used: 2.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2000 mg/L (20 deg C)
Exper. Ref: EPA
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1261.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.33E-005 atm-m3/mole (7.43E+000 Pa-m3/mole)
Group Method: 7.73E-006 atm-m3/mole (7.84E-001 Pa-m3/mole)
Exper Database: 1.03E-05 atm-m3/mole (1.04E+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: 2.267E-004 atm-m3/mole (2.297E+001 Pa-m3/mole)
VP: 0.442 mm Hg (source: MPBPVP)
WS: 447 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (exp database)
Log Kaw used: -3.376 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.856
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1867
Biowin2 (Non-Linear Model) : 0.0668
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3934 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1149 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5927
Biowin6 (MITI Non-Linear Model): 0.6802
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2651
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): 12 Pa (0.09 mm Hg)
Log Koa (Koawin est ): 5.856
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.5E-007
Octanol/air (Koa) model: 1.76E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.03E-006
Mackay model : 2E-005
Octanol/air (Koa) model: 1.41E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.7051 E-12 cm3/molecule-sec
Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.316 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.45E-005 (Junge-Pankow, Mackay avg)
1.41E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 87.03 L/kg (MCI method)
Log Koc: 1.940 (MCI method)
Koc : 130.5 L/kg (Kow method)
Log Koc: 2.116 (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 = 1.303 (BCF = 20.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5163 days (HL = 0.3046 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.401 (BCF = 25.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.401 (BAF = 25.16)
log Kow used: 2.48 (expkow database)
Volatilization from Water:
Henry LC: 1.03E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 76.39 hours (3.183 days)
Half-Life from Model Lake : 944.1 hours (39.34 days)
Removal In Wastewater Treatment:
Total removal: 3.60 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.93 percent
Total to Air: 0.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.13 6.63 1000
Water 29.8 208 1000
Soil 68.9 416 1000
Sediment 0.139 1.87e+003 0
Persistence Time: 268 hr