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CAS Number: 505-95-3

SMILES : C(CCCCCC(=O)O)CCCCCO

CHEM : 12-hydroxydodecanoic acid

MOL FOR: C12 H24 O3

MOL WT : 216.32

------------------------------ 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) = 3.53

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

Boiling Pt (deg C): 355.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 120.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.99E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 5.32E-005 (Modified Grain method)

Subcooled liquid VP: 3.54E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000472 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 278

log Kow used: 3.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 287.83 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 : 3.41E-010 atm-m3/mole (3.45E-005 Pa-m3/mole)

Group Method: 1.07E-010 atm-m3/mole (1.08E-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: 4.085E-010 atm-m3/mole (4.139E-005 Pa-m3/mole)

VP: 3.99E-007 mm Hg (source: MPBPVP)

WS: 278 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.53 (KowWin est)

Log Kaw used: -7.856 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.386

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8760

Biowin2 (Non-Linear Model) : 0.8452

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2457 (weeks )

Biowin4 (Primary Survey Model) : 4.0507 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9545

Biowin6 (MITI Non-Linear Model): 0.9587

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.4415

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): 0.000472 Pa (3.54E-006 mm Hg)

Log Koa (Koawin est ): 11.386

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

Mackay model : 0.00636

Octanol/air (Koa) model: 0.0597

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.187

Mackay model : 0.337

Octanol/air (Koa) model: 0.827

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.2599 E-12 cm3/molecule-sec

Half-Life = 0.586 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.029 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.262 (Junge-Pankow, Mackay avg)

0.827 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.98 L/kg (MCI method)

Log Koc: 1.447 (MCI method)

Koc : 49.75 L/kg (Kow method)

Log Koc: 1.697 (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) = -0.4212 days (HL = 0.3792 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.044 (BCF = 110.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.044 (BAF = 110.6)

log Kow used: 3.53 (estimated)

Volatilization from Water:

Henry LC: 1.07E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.048E+006 hours (3.353E+005 days)

Half-Life from Model Lake : 8.779E+007 hours (3.658E+006 days)

Removal In Wastewater Treatment:

Total removal: 13.73 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 13.54 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 0.00265 14.1 1000

Water 24.8 360 1000

Soil 75.1 720 1000

Sediment 0.0743 3.24e+003 0

Persistence Time: 690 hr

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