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CAS Number: 22026-12-6

SMILES : CCCCCCCC(=O)CCCCC

CHEM :

MOL FOR: C13 H26 O1

MOL WT : 198.35

------------------------------ 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) = 4.68

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

Boiling Pt (deg C): 259.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0213 (Modified Grain method)

VP (Pa, 25 deg C) : 2.84 (Modified Grain method)

MP (exp database): 33 deg C

BP (exp database): 261 deg C

VP (exp database): 6.68E-03 mm Hg (8.91E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.00801 mm Hg (25 deg C, exp database VP )

: 1.07 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 4.53

log Kow used: 4.68 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.8957 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.43E-004 atm-m3/mole (8.54E+001 Pa-m3/mole)

Group Method: 1.25E-003 atm-m3/mole (1.27E+002 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: 1.227E-003 atm-m3/mole (1.243E+002 Pa-m3/mole)

VP: 0.0213 mm Hg (source: MPBPVP)

WS: 4.53 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.68 (KowWin est)

Log Kaw used: -1.463 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.143

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8768

Biowin2 (Non-Linear Model) : 0.9685

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3350 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0775 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7348

Biowin6 (MITI Non-Linear Model): 0.8773

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0905

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): 1.07 Pa (0.00801 mm Hg)

Log Koa (Koawin est ): 6.143

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

Mackay model : 2.81E-006

Octanol/air (Koa) model: 3.41E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000101

Mackay model : 0.000225

Octanol/air (Koa) model: 2.73E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.9684 E-12 cm3/molecule-sec

Half-Life = 0.564 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.767 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000163 (Junge-Pankow, Mackay avg)

2.73E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1047 L/kg (MCI method)

Log Koc: 3.020 (MCI method)

Koc : 5121 L/kg (Kow method)

Log Koc: 3.709 (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 = 1.378 (BCF = 23.87 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0117 days (HL = 1.027 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.597 (BCF = 395.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.599 (BAF = 396.8)

log Kow used: 4.68 (estimated)

Volatilization from Water:

Henry LC: 0.00125 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.097 hours

Half-Life from Model Lake : 141 hours (5.874 days)

Removal In Wastewater Treatment:

Total removal: 72.18 percent

Total biodegradation: 0.49 percent

Total sludge adsorption: 59.21 percent

Total to Air: 12.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.26 13.5 1000

Water 21.9 208 1000

Soil 74.3 416 1000

Sediment 0.554 1.87e+003 0

Persistence Time: 239 hr

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