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CAS Num: 001323-39-3


CHEM : Octadecanoic acid, monoester with 1,2-propanediol

MOL FOR: C21 H42 O3

MOL WT : 342.57

------------------------------ 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) = 7.67

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

Boiling Pt (deg C): 404.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 132.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 1.5E-006 (Modified Grain method)

Subcooled liquid VP: 1.33E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.77E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.006205

log Kow used: 7.67 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0045768 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.05E-006 atm-m3/mole (1.07E-001 Pa-m3/mole)

Group Method: 1.07E-006 atm-m3/mole (1.08E-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: 8.136E-007 atm-m3/mole (8.244E-002 Pa-m3/mole)

VP: 1.12E-008 mm Hg (source: MPBPVP)

WS: 0.0062 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.67 (KowWin est)

Log Kaw used: -4.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.037

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0258

Biowin2 (Non-Linear Model) : 0.9944

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0407 (weeks )

Biowin4 (Primary Survey Model) : 3.9810 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9881

Biowin6 (MITI Non-Linear Model): 0.9653

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9398

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): 1.77E-005 Pa (1.33E-007 mm Hg)

Log Koa (Koawin est ): 12.037

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

Mackay model : 0.169

Octanol/air (Koa) model: 0.267

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.859

Mackay model : 0.931

Octanol/air (Koa) model: 0.955

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.9520 E-12 cm3/molecule-sec

Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.017 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.895 (Junge-Pankow, Mackay avg)

0.955 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.162E+004 L/kg (MCI method)

Log Koc: 4.065 (MCI method)

Koc : 4.904E+004 L/kg (Kow method)

Log Koc: 4.691 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.197 (BCF = 1574 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1346 days (HL = 0.7335 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.460 (BCF = 28.87)

Log BAF Arnot-Gobas method (upper trophic) = 1.668 (BAF = 46.53)

log Kow used: 7.67 (estimated)

Volatilization from Water:

Henry LC: 1.07E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1015 hours (42.28 days)

Half-Life from Model Lake : 1.122E+004 hours (467.7 days)

Removal In Wastewater Treatment:

Total removal: 93.99 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.22 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 0.5 8.04 1000

Water 21.3 360 1000

Soil 76 720 1000

Sediment 2.22 3.24e+003 0

Persistence Time: 544 hr

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