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CAS Num: 000143-07-7

SMILES : O=C(O)CCCCCCCCCCC

CHEM : Dodecanoic acid

MOL FOR: C12 H24 O2

MOL WT : 200.32

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 5.00

Log Kow (Exper. database match) = 4.60

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 308.82 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00141 (Modified Grain method)

VP (Pa, 25 deg C) : 0.188 (Modified Grain method)

MP (exp database): 43.2 deg C

BP (exp database): 298.9 deg C

VP (exp database): 1.60E-05 mm Hg (2.13E-003 Pa) at 25 deg C

Subcooled liquid VP: 2.42E-005 mm Hg (25 deg C, exp database VP )

: 0.00323 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 12.76

log Kow used: 4.60 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4.81 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.972 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 : 9.31E-006 atm-m3/mole (9.44E-001 Pa-m3/mole)

Group Method: 9.30E-006 atm-m3/mole (9.42E-001 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: 2.913E-005 atm-m3/mole (2.951E+000 Pa-m3/mole)

VP: 0.00141 mm Hg (source: MPBPVP)

WS: 12.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.60 (exp database)

Log Kaw used: -3.420 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.020

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8333

Biowin2 (Non-Linear Model) : 0.9341

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4194 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2134 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7919

Biowin6 (MITI Non-Linear Model): 0.8995

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8855

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): 0.00323 Pa (2.42E-005 mm Hg)

Log Koa (Koawin est ): 8.020

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

Mackay model : 0.00093

Octanol/air (Koa) model: 2.57E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0325

Mackay model : 0.0692

Octanol/air (Koa) model: 0.00205

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.0021 E-12 cm3/molecule-sec

Half-Life = 0.764 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.167 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0509 (Junge-Pankow, Mackay avg)

0.00205 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 319.3 L/kg (MCI method)

Log Koc: 2.504 (MCI method)

Koc : 501.3 L/kg (Kow method)

Log Koc: 2.700 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2644 days (HL = 1.838 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.809 (BCF = 644.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.812 (BAF = 649.3)

log Kow used: 4.60 (expkow database)

Volatilization from Water:

Henry LC: 9.3E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 90.55 hours (3.773 days)

Half-Life from Model Lake : 1106 hours (46.1 days)

Removal In Wastewater Treatment:

Total removal: 61.28 percent

Total biodegradation: 0.56 percent

Total sludge adsorption: 60.54 percent

Total to Air: 0.19 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.5 18.3 1000

Water 27.5 208 1000

Soil 69.7 416 1000

Sediment 0.291 1.87e+003 0

Persistence Time: 282 hr

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