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CAS Number: 143615-75-2

SMILES : CCCCCC(CC(CCc1cc(c(cc1)O)OC)OC(=O)C)OC(=O)C

CHEM :

MOL FOR: C21 H32 O6

MOL WT : 380.49

------------------------------ 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) = 5.24

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

Boiling Pt (deg C): 429.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 143.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.86E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 2.49E-006 (Modified Grain method)

Subcooled liquid VP: 2.98E-007 mm Hg (25 deg C, Mod-Grain method)

: 3.97E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1356

log Kow used: 5.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2826 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols

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

Bond Method : 2.66E-012 atm-m3/mole (2.69E-007 Pa-m3/mole)

Group Method: 5.35E-012 atm-m3/mole (5.42E-007 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: 6.867E-008 atm-m3/mole (6.958E-003 Pa-m3/mole)

VP: 1.86E-008 mm Hg (source: MPBPVP)

WS: 0.136 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.24 (KowWin est)

Log Kaw used: -9.964 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.204

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3256

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8605 (weeks )

Biowin4 (Primary Survey Model) : 4.0741 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6929

Biowin6 (MITI Non-Linear Model): 0.7183

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2187

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): 3.97E-005 Pa (2.98E-007 mm Hg)

Log Koa (Koawin est ): 15.204

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

Mackay model : 0.0755

Octanol/air (Koa) model: 393

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.732

Mackay model : 0.858

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 56.7619 E-12 cm3/molecule-sec

Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.261 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.795 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8487 L/kg (MCI method)

Log Koc: 3.929 (MCI method)

Koc : 8224 L/kg (Kow method)

Log Koc: 3.915 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.138E-002 L/mol-sec

Kb Half-Life at pH 8: 130.693 days

Kb Half-Life at pH 7: 3.578 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.749 (BCF = 56.16 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9756 days (HL = 0.01058 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.090 (BCF = 12.32)

Log BAF Arnot-Gobas method (upper trophic) = 1.090 (BAF = 12.32)

log Kow used: 5.24 (estimated)

Volatilization from Water:

Henry LC: 5.35E-012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.135E+008 hours (8.894E+006 days)

Half-Life from Model Lake : 2.329E+009 hours (9.703E+007 days)

Removal In Wastewater Treatment:

Total removal: 83.98 percent

Total biodegradation: 0.72 percent

Total sludge adsorption: 83.26 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 0.00038 4.52 1000

Water 15.2 360 1000

Soil 81 720 1000

Sediment 3.84 3.24e+003 0

Persistence Time: 811 hr

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