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CAS Number: 16958-92-2

SMILES : O=C(OCCCCCCCCCCCCC)CCCCC(=O)OCCCCCCCCCCCCC

CHEM : Hexanedioic acid, ditridecyl ester

MOL FOR: C32 H62 O4

MOL WT : 510.85

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 13.17

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

Boiling Pt (deg C): 509.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 140.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.09E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.45E-007 (Modified Grain method)

Subcooled liquid VP: 1.6E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.13E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.429e-009

log Kow used: 13.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.1085e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 8.77E-004 atm-m3/mole (8.89E+001 Pa-m3/mole)

Group Method: 4.66E-004 atm-m3/mole (4.72E+001 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: 2.137E-001 atm-m3/mole (2.165E+004 Pa-m3/mole)

VP: 1.09E-009 mm Hg (source: MPBPVP)

WS: 3.43E-009 mg/L (source: WSKOWWIN)

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

Log Kow used: 13.17 (KowWin est)

Log Kaw used: -1.445 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.615

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0696

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9474 (weeks )

Biowin4 (Primary Survey Model) : 4.1068 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.2643

Biowin6 (MITI Non-Linear Model): 0.9913

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1129

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.13E-006 Pa (1.6E-008 mm Hg)

Log Koa (Koawin est ): 14.615

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

Mackay model : 1.41

Octanol/air (Koa) model: 101

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.981

Mackay model : 0.991

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.1078 E-12 cm3/molecule-sec

Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.368 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.986 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.714E+007 L/kg (MCI method)

Log Koc: 7.234 (MCI method)

Koc : 1.198E+008 L/kg (Kow method)

Log Koc: 8.079 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.737E-002 L/mol-sec

Kb Half-Life at pH 8: 169.337 days

Kb Half-Life at pH 7: 4.636 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.099 (BCF = 12.56 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9163 days (HL = 8.248 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)

log Kow used: 13.17 (estimated)

Volatilization from Water:

Henry LC: 0.000466 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.146 hours

Half-Life from Model Lake : 245.7 hours (10.24 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.442 6.74 1000

Water 22 360 1000

Soil 77.6 720 1000

Sediment 0.015 3.24e+003 0

Persistence Time: 530 hr

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