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CAS Number: 27306-90-7

SMILES : O=C(O)COCCOCCCCCCCCCCCC

CHEM :

MOL FOR: C16 H32 O4

MOL WT : 288.43

------------------------------ 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) = 4.45

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

Boiling Pt (deg C): 382.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 132.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.78E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000237 (Modified Grain method)

Subcooled liquid VP: 2.15E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00287 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5.647

log Kow used: 4.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 39.783 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 1.59E-008 atm-m3/mole (1.61E-003 Pa-m3/mole)

Group Method: 7.92E-010 atm-m3/mole (8.02E-005 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: 1.196E-007 atm-m3/mole (1.212E-002 Pa-m3/mole)

VP: 1.78E-006 mm Hg (source: MPBPVP)

WS: 5.65 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.45 (KowWin est)

Log Kaw used: -6.187 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.637

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0966

Biowin2 (Non-Linear Model) : 0.0042

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2074 (weeks )

Biowin4 (Primary Survey Model) : 4.0668 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7304

Biowin6 (MITI Non-Linear Model): 0.7598

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4749

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): 0.00287 Pa (2.15E-005 mm Hg)

Log Koa (Koawin est ): 10.637

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

Mackay model : 0.00105

Octanol/air (Koa) model: 0.0106

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0364

Mackay model : 0.0773

Octanol/air (Koa) model: 0.46

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.4578 E-12 cm3/molecule-sec

Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.023 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0568 (Junge-Pankow, Mackay avg)

0.46 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 211.3 L/kg (MCI method)

Log Koc: 2.325 (MCI method)

Koc : 272.9 L/kg (Kow method)

Log Koc: 2.436 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0423 days (HL = 1.102 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.602 (BCF = 400.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.603 (BAF = 400.8)

log Kow used: 4.45 (estimated)

Volatilization from Water:

Henry LC: 1.59E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.254E+004 hours (2606 days)

Half-Life from Model Lake : 6.824E+005 hours (2.843E+004 days)

Removal In Wastewater Treatment:

Total removal: 53.37 percent

Total biodegradation: 0.50 percent

Total sludge adsorption: 52.87 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 0.194 6.05 1000

Water 20.5 360 1000

Soil 79.1 720 1000

Sediment 0.204 3.24e+003 0

Persistence Time: 624 hr

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