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CAS Number: 68052-23-3

SMILES : O=C(OCC(C)(C)C(OC(=O)c(cccc1)c1)C(C)C)c(cccc2)c2

CHEM : 1,3-Pentanediol, 2,2,4-trimethyl-, dibenzoate

MOL FOR: C22 H26 O4

MOL WT : 354.45

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 6.00

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

Boiling Pt (deg C): 396.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 56.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.09E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000679 (Modified Grain method)

Subcooled liquid VP: 1E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00133 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.04347

log Kow used: 6.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.20178 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.19E-007 atm-m3/mole (1.20E-002 Pa-m3/mole)

Group Method: 2.68E-008 atm-m3/mole (2.72E-003 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: 5.461E-005 atm-m3/mole (5.533E+000 Pa-m3/mole)

VP: 5.09E-006 mm Hg (source: MPBPVP)

WS: 0.0435 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.00 (KowWin est)

Log Kaw used: -5.313 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.313

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9994

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5282 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6506 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4446

Biowin6 (MITI Non-Linear Model): 0.2877

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2964

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): 0.00133 Pa (1E-005 mm Hg)

Log Koa (Koawin est ): 11.313

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

Mackay model : 0.00225

Octanol/air (Koa) model: 0.0505

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0752

Mackay model : 0.153

Octanol/air (Koa) model: 0.801

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.9973 E-12 cm3/molecule-sec

Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.698 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.114 (Junge-Pankow, Mackay avg)

0.801 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.647E+004 L/kg (MCI method)

Log Koc: 4.423 (MCI method)

Koc : 1.296E+004 L/kg (Kow method)

Log Koc: 4.113 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.287E-002 L/mol-sec

Kb Half-Life at pH 8: 1.707 years

Kb Half-Life at pH 7: 17.070 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.628 (BCF = 4247 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1963 days (HL = 0.06364 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.366 (BCF = 23.25)

Log BAF Arnot-Gobas method (upper trophic) = 1.367 (BAF = 23.26)

log Kow used: 6.00 (estimated)

Volatilization from Water:

Henry LC: 2.68E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.113E+004 hours (1714 days)

Half-Life from Model Lake : 4.489E+005 hours (1.87E+004 days)

Removal In Wastewater Treatment:

Total removal: 92.15 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.39 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 0.137 21.4 1000

Water 10 900 1000

Soil 75.3 1.8e+003 1000

Sediment 14.5 8.1e+003 0

Persistence Time: 1.85e+003 hr

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