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CAS Number: 51-03-6

SMILES : O(c(c(O1)cc(c2CCC)COCCOCCOCCCC)c2)C1

CHEM : 1,3-Benzodioxole, 5- 2-(2-butoxyethoxy)ethoxy methyl -6-propyl-

MOL FOR: C19 H30 O5

MOL WT : 338.45

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 4.29

Log Kow (Exper. database match) = 4.75

Exper. Ref: TOMLIN,C (1997)

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

Boiling Pt (deg C): 408.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 152.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.22E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000696 (Modified Grain method)

MP (exp database): < 25 deg C

BP (exp database): 180 @ 1 mm Hg deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.6384

log Kow used: 4.75 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 14.3 mg/L (25 deg C)

Exper. Ref: TOMLIN,C (1997)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.1961 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzodioxoles

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

Bond Method : 8.89E-011 atm-m3/mole (9.01E-006 Pa-m3/mole)

Group Method: 2.45E-009 atm-m3/mole (2.48E-004 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: 3.641E-006 atm-m3/mole (3.690E-001 Pa-m3/mole)

VP: 5.22E-006 mm Hg (source: MPBPVP)

WS: 0.638 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.75 (exp database)

Log Kaw used: -8.440 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.190

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0287

Biowin2 (Non-Linear Model) : 0.0057

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5325 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6850 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4210

Biowin6 (MITI Non-Linear Model): 0.2282

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2886

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): 0.000696 Pa (5.22E-006 mm Hg)

Log Koa (Koawin est ): 13.190

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

Mackay model : 0.00431

Octanol/air (Koa) model: 3.8

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.135

Mackay model : 0.256

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 107.0380 E-12 cm3/molecule-sec

Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.199 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.196 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 634.8 L/kg (MCI method)

Log Koc: 2.803 (MCI method)

Koc : 2469 L/kg (Kow method)

Log Koc: 3.393 (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 v3.01):

Log BCF from regression-based method = 1.427 (BCF = 26.71 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2087 days (HL = 0.6185 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.396 (BCF = 249.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.397 (BAF = 249.4)

log Kow used: 4.75 (expkow database)

Volatilization from Water:

Henry LC: 2.45E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.396E+005 hours (1.832E+004 days)

Half-Life from Model Lake : 4.796E+006 hours (1.998E+005 days)

Removal In Wastewater Treatment:

Total removal: 68.23 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 67.62 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0159 2.4 1000

Water 13.2 900 1000

Soil 86.3 1.8e+003 1000

Sediment 0.462 8.1e+003 0

Persistence Time: 1.63e+003 hr

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