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CAS Number: 506-12-7

SMILES : O=C(O)CCCCCCCCCCCCCCCC

CHEM : Heptadecanoic acid

MOL FOR: C17 H34 O2

MOL WT : 270.46

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 7.45

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

Boiling Pt (deg C): 370.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 124.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.84E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00379 (Modified Grain method)

MP (exp database): 61.3 deg C

BP (exp database): 363.8 deg C

VP (exp database): 6.23E-08 mm Hg (8.31E-006 Pa) at 25 deg C

Subcooled liquid VP: 1.42E-007 mm Hg (25 deg C, exp database VP )

: 1.9E-005 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.01946

log Kow used: 7.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.030587 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 : 3.84E-005 atm-m3/mole (3.89E+000 Pa-m3/mole)

Group Method: 5.23E-005 atm-m3/mole (5.30E+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: 5.194E-004 atm-m3/mole (5.262E+001 Pa-m3/mole)

VP: 2.84E-005 mm Hg (source: MPBPVP)

WS: 0.0195 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.45 (KowWin est)

Log Kaw used: -2.804 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.254

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) : 0.8303

Biowin6 (MITI Non-Linear Model): 0.9101

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0154

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): 1.89E-005 Pa (1.42E-007 mm Hg)

Log Koa (Koawin est ): 10.254

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

Mackay model : 0.158

Octanol/air (Koa) model: 0.00441

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.851

Mackay model : 0.927

Octanol/air (Koa) model: 0.261

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.0673 E-12 cm3/molecule-sec

Half-Life = 0.508 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.092 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.889 (Junge-Pankow, Mackay avg)

0.261 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6418 L/kg (MCI method)

Log Koc: 3.807 (MCI method)

Koc : 1.89E+004 L/kg (Kow method)

Log Koc: 4.277 (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 v3.00):

Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0824 days (HL = 12.09 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.819 (BCF = 659)

Log BAF Arnot-Gobas method (upper trophic) = 4.759 (BAF = 5.746e+004)

log Kow used: 7.45 (estimated)

Volatilization from Water:

Henry LC: 5.23E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 20.09 hours

Half-Life from Model Lake : 357 hours (14.88 days)

Removal In Wastewater Treatment:

Total removal: 93.97 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.19 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 1.82 12.2 1000

Water 26.2 208 1000

Soil 70.7 416 1000

Sediment 1.35 1.87e+003 0

Persistence Time: 283 hr

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