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CAS Num: 000774-48-1

SMILES : O(C(OCC)c(cccc1)c1)CC

CHEM : Benzene, (diethoxymethyl)-

MOL FOR: C11 H16 O2

MOL WT : 180.25

------------------------------ 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) = 2.42

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

Boiling Pt (deg C): 238.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0506 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 6.75 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 469.5

log Kow used: 2.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 698.77 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.20E-006 atm-m3/mole (7.29E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.556E-005 atm-m3/mole (2.590E+000 Pa-m3/mole)

VP: 0.0506 mm Hg (source: MPBPVP)

WS: 470 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.42 (KowWin est)

Log Kaw used: -3.531 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.951

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0951

Biowin2 (Non-Linear Model) : 0.0098

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8055 (weeks )

Biowin4 (Primary Survey Model) : 3.5731 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3098

Biowin6 (MITI Non-Linear Model): 0.2439

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0115

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): 6.45 Pa (0.0484 mm Hg)

Log Koa (Koawin est ): 5.951

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

Mackay model : 4.65E-007

Octanol/air (Koa) model: 2.19E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.68E-005

Mackay model : 3.72E-005

Octanol/air (Koa) model: 1.75E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.0731 E-12 cm3/molecule-sec

Half-Life = 0.444 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.332 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.7E-005 (Junge-Pankow, Mackay avg)

1.75E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 152.3 L/kg (MCI method)

Log Koc: 2.183 (MCI method)

Koc : 120.9 L/kg (Kow method)

Log Koc: 2.082 (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 = 1.265 (BCF = 18.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9249 days (HL = 0.1189 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.227 (BCF = 16.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.227 (BAF = 16.88)

log Kow used: 2.42 (estimated)

Volatilization from Water:

Henry LC: 7.2E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 110.5 hours (4.606 days)

Half-Life from Model Lake : 1319 hours (54.94 days)

Removal In Wastewater Treatment:

Total removal: 3.28 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.78 percent

Total to Air: 0.40 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.03 10.7 1000

Water 26.7 360 1000

Soil 72.1 720 1000

Sediment 0.208 3.24e+003 0

Persistence Time: 445 hr

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