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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

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