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CAS Num: 013002-09-0

SMILES : CC(C)CCOC(C)OCCC(C)C

CHEM :

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) = 4.00

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

Boiling Pt (deg C): 210.97 (Adapted Stein & Brown method)

Melting Pt (deg C): -19.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.306 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 40.8 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 16.19

log Kow used: 4.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 104.45 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: 1.14E-003 atm-m3/mole (1.16E+002 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: 5.032E-003 atm-m3/mole (5.099E+002 Pa-m3/mole)

VP: 0.306 mm Hg (source: MPBPVP)

WS: 16.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.00 (KowWin est)

Log Kaw used: -1.577 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.577

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0435

Biowin2 (Non-Linear Model) : 0.0012

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7347 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5363 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1608

Biowin6 (MITI Non-Linear Model): 0.1177

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4699

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): 37.7 Pa (0.283 mm Hg)

Log Koa (Koawin est ): 5.577

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

Mackay model : 7.95E-008

Octanol/air (Koa) model: 9.27E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.87E-006

Mackay model : 6.36E-006

Octanol/air (Koa) model: 7.41E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.7665 E-12 cm3/molecule-sec

Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.692 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.62E-006 (Junge-Pankow, Mackay avg)

7.41E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 180 L/kg (MCI method)

Log Koc: 2.255 (MCI method)

Koc : 904.5 L/kg (Kow method)

Log Koc: 2.956 (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 = 2.309 (BCF = 203.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1231 days (HL = 0.7532 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.389 (BCF = 244.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.389 (BAF = 245)

log Kow used: 4.00 (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: 43.12 percent

Total biodegradation: 0.27 percent

Total sludge adsorption: 27.30 percent

Total to Air: 15.55 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.56 7.38 1000

Water 22.7 900 1000

Soil 75.5 1.8e+003 1000

Sediment 0.243 8.1e+003 0

Persistence Time: 433 hr

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