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CAS Num: 000462-95-3

SMILES : O(CC)COCC

CHEM : Ethane, 1,1'- methylenebis(oxy) bis-

MOL FOR: C5 H12 O2

MOL WT : 104.15

------------------------------ 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) = 0.79

Log Kow (Exper. database match) = 0.84

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 98.03 (Adapted Stein & Brown method)

Melting Pt (deg C): -69.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 70.2 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 9.36E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -66.5 deg C

BP (exp database): 88 deg C

VP (exp database): 3.41E+01 mm Hg (4.55E+003 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.178e+004

log Kow used: 0.84 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 7e+004 mg/L (18 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 65599 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.91E-005 atm-m3/mole (9.03E+000 Pa-m3/mole)

Group Method: 3.70E-004 atm-m3/mole (3.75E+001 Pa-m3/mole)

Exper Database: 6.68E-05 atm-m3/mole (6.77E+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: 4.417E-004 atm-m3/mole (4.475E+001 Pa-m3/mole)

VP: 70.2 mm Hg (source: MPBPVP)

WS: 2.18E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.84 (exp database)

Log Kaw used: -2.564 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.404

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0032

Biowin2 (Non-Linear Model) : 0.0048

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9517 (weeks )

Biowin4 (Primary Survey Model) : 3.6780 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5543

Biowin6 (MITI Non-Linear Model): 0.6529

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2404

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): 4.55E+003 Pa (34.1 mm Hg)

Log Koa (Koawin est ): 3.404

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.6E-010

Octanol/air (Koa) model: 6.22E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.38E-008

Mackay model : 5.28E-008

Octanol/air (Koa) model: 4.98E-008

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.7652 E-12 cm3/molecule-sec

Half-Life = 0.678 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.141 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.83E-008 (Junge-Pankow, Mackay avg)

4.98E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.329 L/kg (MCI method)

Log Koc: 0.636 (MCI method)

Koc : 16.16 L/kg (Kow method)

Log Koc: 1.209 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0297 days (HL = 0.09339 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.167 (BCF = 1.468)

Log BAF Arnot-Gobas method (upper trophic) = 0.167 (BAF = 1.468)

log Kow used: 0.84 (expkow database)

Volatilization from Water:

Henry LC: 6.68E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 9.986 hours

Half-Life from Model Lake : 194.5 hours (8.105 days)

Removal In Wastewater Treatment:

Total removal: 5.23 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.73 percent

Total to Air: 3.41 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.36 15.3 1000

Water 45 360 1000

Soil 51.6 720 1000

Sediment 0.0905 3.24e+003 0

Persistence Time: 272 hr

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