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CAS Number: 25231-21-4

SMILES : CCCCCCCCCCCCCCCCCCOCC(C)O

CHEM : 1-octadecoxypropan-2-ol

MOL FOR: C21 H44 O2

MOL WT : 328.58

------------------------------ 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) = 7.86

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

Boiling Pt (deg C): 390.78 (Adapted Stein & Brown method)

Melting Pt (deg C): 117.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.14E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 5.52E-006 (Modified Grain method)

Subcooled liquid VP: 3.45E-007 mm Hg (25 deg C, Mod-Grain method)

: 4.6E-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): 0.005229

log Kow used: 7.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0063722 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.86E-006 atm-m3/mole (6.96E-001 Pa-m3/mole)

Group Method: 6.14E-006 atm-m3/mole (6.23E-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: 3.423E-006 atm-m3/mole (3.468E-001 Pa-m3/mole)

VP: 4.14E-008 mm Hg (source: MPBPVP)

WS: 0.00523 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.86 (KowWin est)

Log Kaw used: -3.552 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.412

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5109

Biowin2 (Non-Linear Model) : 0.1067

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9227 (weeks )

Biowin4 (Primary Survey Model) : 3.7625 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7369

Biowin6 (MITI Non-Linear Model): 0.8330

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5367

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): 4.6E-005 Pa (3.45E-007 mm Hg)

Log Koa (Koawin est ): 11.412

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

Mackay model : 0.0652

Octanol/air (Koa) model: 0.0634

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.702

Mackay model : 0.839

Octanol/air (Koa) model: 0.835

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 47.7942 E-12 cm3/molecule-sec

Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.686 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.771 (Junge-Pankow, Mackay avg)

0.835 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.929E+004 L/kg (MCI method)

Log Koc: 4.285 (MCI method)

Koc : 5.897E+004 L/kg (Kow method)

Log Koc: 4.771 (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 = 3.106 (BCF = 1277 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7196 days (HL = 5.243 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.121 (BCF = 132.1)

Log BAF Arnot-Gobas method (upper trophic) = 3.638 (BAF = 4346)

log Kow used: 7.86 (estimated)

Volatilization from Water:

Henry LC: 6.14E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 174.7 hours (7.279 days)

Half-Life from Model Lake : 2058 hours (85.74 days)

Removal In Wastewater Treatment:

Total removal: 94.01 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.23 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 0.401 5.37 1000

Water 22 360 1000

Soil 74.9 720 1000

Sediment 2.73 3.24e+003 0

Persistence Time: 519 hr

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