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CAS Num: 013002-08-9
SMILES : O(CCCCC)C(OCCCCC)C
CHEM : Pentane, 1,1 -[ethylidenebis(oxy)]bis-
MOL FOR: C12 H26 O2
MOL WT : 202.34
------------------------------ 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) = 4.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 233.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 13.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.12
log Kow used: 4.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37.19 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.48E-004 atm-m3/mole (6.56E+001 Pa-m3/mole)
Group Method: 7.92E-004 atm-m3/mole (8.02E+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: 2.197E-003 atm-m3/mole (2.226E+002 Pa-m3/mole)
VP: 0.1 mm Hg (source: MPBPVP)
WS: 12.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.15 (KowWin est)
Log Kaw used: -1.577 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.727
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1734
Biowin2 (Non-Linear Model) : 0.0458
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3314 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0745 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4590
Biowin6 (MITI Non-Linear Model): 0.4662
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5105
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): 12.7 Pa (0.0953 mm Hg)
Log Koa (Koawin est ): 5.727
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.36E-007
Octanol/air (Koa) model: 1.31E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.53E-006
Mackay model : 1.89E-005
Octanol/air (Koa) model: 1.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.7833 E-12 cm3/molecule-sec
Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.690 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.37E-005 (Junge-Pankow, Mackay avg)
1.05E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 254.5 L/kg (MCI method)
Log Koc: 2.406 (MCI method)
Koc : 1095 L/kg (Kow method)
Log Koc: 3.039 (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 = 1.032 (BCF = 10.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0207 days (HL = 0.9536 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.501 (BCF = 316.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.501 (BAF = 316.8)
log Kow used: 4.15 (estimated)
Volatilization from Water:
Henry LC: 0.000648 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.737 hours
Half-Life from Model Lake : 149.1 hours (6.214 days)
Removal In Wastewater Treatment:
Total removal: 48.41 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 34.16 percent
Total to Air: 13.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.21 7.38 1000
Water 25.4 208 1000
Soil 72.1 416 1000
Sediment 0.231 1.87e+003 0
Persistence Time: 218 hr