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CAS Num: 004285-59-0
SMILES : O(C(C)C)C(OC(C)C)C
CHEM : PROPANE, 2,2'-[ETHYLIDENEBIS(OXY)]BIS-
MOL FOR: C8 H18 O2
MOL WT : 146.23
------------------------------ 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) = 2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 126.11 (Adapted Stein & Brown method)
Melting Pt (deg C): -66.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 14.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.93E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1426
log Kow used: 2.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10616 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.09E-004 atm-m3/mole (2.11E+001 Pa-m3/mole)
Group Method: 5.48E-004 atm-m3/mole (5.55E+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: 1.956E-003 atm-m3/mole (1.982E+002 Pa-m3/mole)
VP: 14.5 mm Hg (source: MPBPVP)
WS: 1.43E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (KowWin est)
Log Kaw used: -2.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.108
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0168
Biowin2 (Non-Linear Model) : 0.0027
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8587 (weeks )
Biowin4 (Primary Survey Model) : 3.6173 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1301
Biowin6 (MITI Non-Linear Model): 0.1079
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5738
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): 1.8E+003 Pa (13.5 mm Hg)
Log Koa (Koawin est ): 4.108
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E-009
Octanol/air (Koa) model: 3.15E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.02E-008
Mackay model : 1.33E-007
Octanol/air (Koa) model: 2.52E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.6048 E-12 cm3/molecule-sec
Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.061 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.68E-008 (Junge-Pankow, Mackay avg)
2.52E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.32 L/kg (MCI method)
Log Koc: 1.213 (MCI method)
Koc : 74.52 L/kg (Kow method)
Log Koc: 1.872 (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 = 1.013 (BCF = 10.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6797 days (HL = 0.2091 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.012 (BCF = 10.27)
Log BAF Arnot-Gobas method (upper trophic) = 1.012 (BAF = 10.27)
log Kow used: 2.04 (estimated)
Volatilization from Water:
Henry LC: 0.000209 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.622 hours
Half-Life from Model Lake : 151.8 hours (6.326 days)
Removal In Wastewater Treatment:
Total removal: 11.22 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 percent
Total to Air: 9.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.79 8.12 1000
Water 41.1 360 1000
Soil 56 720 1000
Sediment 0.103 3.24e+003 0
Persistence Time: 227 hr