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CAS Num: 068555-28-2

SMILES : O(C(OCCC(C)C)Cc(cccc1)c1)CCC(C)C

CHEM : Benzene, [2,2-bis(3-methylbutoxy)ethyl]-

MOL FOR: C18 H30 O2

MOL WT : 278.44

------------------------------ 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) = 5.71

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

Boiling Pt (deg C): 327.94 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000239 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0319 (Modified Grain method)

Subcooled liquid VP: 0.000437 mm Hg (25 deg C, Mod-Grain method)

: 0.0583 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.2165

log Kow used: 5.71 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.5279 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.23E-005 atm-m3/mole (5.30E+000 Pa-m3/mole)

Group Method: 2.39E-005 atm-m3/mole (2.42E+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: 4.044E-004 atm-m3/mole (4.098E+001 Pa-m3/mole)

VP: 0.000239 mm Hg (source: MPBPVP)

WS: 0.217 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.71 (KowWin est)

Log Kaw used: -2.670 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.380

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1030

Biowin2 (Non-Linear Model) : 0.0044

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5137 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3629 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0806

Biowin6 (MITI Non-Linear Model): 0.0229

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7711

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): 0.0583 Pa (0.000437 mm Hg)

Log Koa (Koawin est ): 8.380

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

Mackay model : 5.15E-005

Octanol/air (Koa) model: 5.89E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00186

Mackay model : 0.0041

Octanol/air (Koa) model: 0.00469

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.2262 E-12 cm3/molecule-sec

Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.040 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00298 (Junge-Pankow, Mackay avg)

0.00469 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7051 L/kg (MCI method)

Log Koc: 3.848 (MCI method)

Koc : 7985 L/kg (Kow method)

Log Koc: 3.902 (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 = 3.436 (BCF = 2729 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1041 days (HL = 1.271 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.679 (BCF = 477.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.698 (BAF = 498.6)

log Kow used: 5.71 (estimated)

Volatilization from Water:

Henry LC: 5.23E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 20.38 hours

Half-Life from Model Lake : 362.3 hours (15.09 days)

Removal In Wastewater Treatment:

Total removal: 90.44 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 89.58 percent

Total to Air: 0.11 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.298 6.08 1000

Water 14 900 1000

Soil 80.1 1.8e+003 1000

Sediment 5.58 8.1e+003 0

Persistence Time: 1.07e+003 hr

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