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CAS Number: 82188-83-8

SMILES : CCCCCCC(CC=CCCCCCCCC(=O)O)O

CHEM :

MOL FOR: C18 H34 O3

MOL WT : 298.47

------------------------------ 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) = 6.19

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

Boiling Pt (deg C): 418.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 153.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00449 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.598 (Mean VP of Antoine & Grain methods)

MP (exp database): 5.5 deg C

BP (exp database): 245 deg C

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

Water Solubility at 25 deg C (mg/L): 0.5198

log Kow used: 6.19 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 3460 mg/L (25 deg C)

Exper. Ref: SEIDELL,A (1941)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.88286 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 : 1.64E-009 atm-m3/mole (1.66E-004 Pa-m3/mole)

Group Method: 3.70E-010 atm-m3/mole (3.75E-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: 3.392E-003 atm-m3/mole (3.437E+002 Pa-m3/mole)

VP: 0.00449 mm Hg (source: MPBPVP)

WS: 0.52 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.19 (KowWin est)

Log Kaw used: -7.174 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.364

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9453

Biowin2 (Non-Linear Model) : 0.9149

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3625 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2012 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7710

Biowin6 (MITI Non-Linear Model): 0.8331

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7833

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): 0.575 Pa (0.00431 mm Hg)

Log Koa (Koawin est ): 13.364

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

Mackay model : 5.22E-006

Octanol/air (Koa) model: 5.68

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000189

Mackay model : 0.000417

Octanol/air (Koa) model: 0.998

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 84.5254 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 92.1254 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.519 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.393 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000303 (Junge-Pankow, Mackay avg)

0.998 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 902.5 L/kg (MCI method)

Log Koc: 2.955 (MCI method)

Koc : 1473 L/kg (Kow method)

Log Koc: 3.168 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5192 days (HL = 3.305 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.004 (BCF = 1010)

Log BAF Arnot-Gobas method (upper trophic) = 3.259 (BAF = 1816)

log Kow used: 6.19 (estimated)

Volatilization from Water:

Henry LC: 3.7E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.734E+006 hours (1.139E+005 days)

Half-Life from Model Lake : 2.982E+007 hours (1.243E+006 days)

Removal In Wastewater Treatment:

Total removal: 92.81 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.04 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 0.0103 1.25 1000

Water 18.8 208 1000

Soil 80.7 416 1000

Sediment 0.396 1.87e+003 0

Persistence Time: 450 hr

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