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CAS Number: 27147-71-3

SMILES : O=C(O)C(CCCCCCCCCCCCCC)C

CHEM : Hexadecanoic acid, 2-methyl-

MOL FOR: C17 H34 O2

MOL WT : 270.46

------------------------------ 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) = 7.38

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

Boiling Pt (deg C): 363.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 116.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.78E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00104 (Modified Grain method)

Subcooled liquid VP: 6.32E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00842 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.02248

log Kow used: 7.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.051261 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 3.84E-005 atm-m3/mole (3.89E+000 Pa-m3/mole)

Group Method: 8.10E-005 atm-m3/mole (8.21E+000 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: 1.232E-004 atm-m3/mole (1.248E+001 Pa-m3/mole)

VP: 7.78E-006 mm Hg (source: MPBPVP)

WS: 0.0225 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.38 (KowWin est)

Log Kaw used: -2.804 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.184

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7999

Biowin2 (Non-Linear Model) : 0.8396

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2644 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1122 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6812

Biowin6 (MITI Non-Linear Model): 0.7982

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7180

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): 0.00843 Pa (6.32E-005 mm Hg)

Log Koa (Koawin est ): 10.184

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

Mackay model : 0.000356

Octanol/air (Koa) model: 0.00375

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0127

Mackay model : 0.0277

Octanol/air (Koa) model: 0.231

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.7496 E-12 cm3/molecule-sec

Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.186 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0202 (Junge-Pankow, Mackay avg)

0.231 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5766 L/kg (MCI method)

Log Koc: 3.761 (MCI method)

Koc : 1.729E+004 L/kg (Kow method)

Log Koc: 4.238 (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) = 1.0653 days (HL = 11.62 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.864 (BCF = 730.5)

Log BAF Arnot-Gobas method (upper trophic) = 4.733 (BAF = 5.41e+004)

log Kow used: 7.38 (estimated)

Volatilization from Water:

Henry LC: 8.1E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 13.57 hours

Half-Life from Model Lake : 285.9 hours (11.91 days)

Removal In Wastewater Treatment:

Total removal: 93.96 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.17 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 1.88 12.4 1000

Water 25.7 208 1000

Soil 71.1 416 1000

Sediment 1.31 1.87e+003 0

Persistence Time: 282 hr

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