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CAS Num: 000105-57-7

SMILES : O(C(OCC)C)CC

CHEM : Ethane, 1,1-diethoxy-

MOL FOR: C6 H14 O2

MOL WT : 118.18

------------------------------ 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) = 1.20

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): 107.53 (Adapted Stein & Brown method)

Melting Pt (deg C): -68.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 39.4 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.26E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -100 deg C

BP (exp database): 102.2 deg C

VP (exp database): 2.76E+01 mm Hg (3.68E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.954e+004

log Kow used: 0.84 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4.4e+004 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 36224 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.18E-004 atm-m3/mole (1.20E+001 Pa-m3/mole)

Group Method: 9.96E-005 atm-m3/mole (1.01E+001 Pa-m3/mole)

Exper Database: 9.75E-05 atm-m3/mole (9.88E+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: 3.135E-004 atm-m3/mole (3.177E+001 Pa-m3/mole)

VP: 39.4 mm Hg (source: MPBPVP)

WS: 1.95E+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: -2.399 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.239

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0034

Biowin2 (Non-Linear Model) : 0.0040

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9207 (weeks )

Biowin4 (Primary Survey Model) : 3.6578 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4129

Biowin6 (MITI Non-Linear Model): 0.4298

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0310

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): 3.68E+003 Pa (27.6 mm Hg)

Log Koa (Koawin est ): 3.239

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

Mackay model : 8.15E-010

Octanol/air (Koa) model: 4.26E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.94E-008

Mackay model : 6.52E-008

Octanol/air (Koa) model: 3.4E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.6145 E-12 cm3/molecule-sec

Half-Life = 0.545 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.544 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.73E-008 (Junge-Pankow, Mackay avg)

3.4E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6.946 L/kg (MCI method)

Log Koc: 0.842 (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) = -1.0360 days (HL = 0.09205 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.166 (BCF = 1.467)

Log BAF Arnot-Gobas method (upper trophic) = 0.166 (BAF = 1.467)

log Kow used: 0.84 (expkow database)

Volatilization from Water:

Henry LC: 9.75E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 7.637 hours

Half-Life from Model Lake : 174.5 hours (7.27 days)

Removal In Wastewater Treatment:

Total removal: 6.58 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.71 percent

Total to Air: 4.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.33 13.1 1000

Water 43.7 360 1000

Soil 52.9 720 1000

Sediment 0.0928 3.24e+003 0

Persistence Time: 257 hr

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