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CAS Number: 57402-36-5

SMILES : O=C(CCCCCCCCCCCCCCCCCCCCC)

CHEM : DOCOSANAL

MOL FOR: C22 H44 O1

MOL WT : 324.60

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 9.66

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

Boiling Pt (deg C): 387.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 109.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.54E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000338 (Modified Grain method)

Subcooled liquid VP: 1.71E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00228 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 4.989e-005

log Kow used: 9.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.3855e-005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.96E-002 atm-m3/mole (1.99E+003 Pa-m3/mole)

Group Method: 6.00E-002 atm-m3/mole (6.08E+003 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: 2.174E-002 atm-m3/mole (2.203E+003 Pa-m3/mole)

VP: 2.54E-006 mm Hg (source: MPBPVP)

WS: 4.99E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.66 (KowWin est)

Log Kaw used: -0.096 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.756

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9861

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8025 (weeks )

Biowin4 (Primary Survey Model) : 3.8451 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1466

Biowin6 (MITI Non-Linear Model): 0.9891

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0811

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): 0.00228 Pa (1.71E-005 mm Hg)

Log Koa (Koawin est ): 9.756

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

Mackay model : 0.00132

Octanol/air (Koa) model: 0.0014

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0454

Mackay model : 0.0952

Octanol/air (Koa) model: 0.101

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.4399 E-12 cm3/molecule-sec

Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.495 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0703 (Junge-Pankow, Mackay avg)

0.101 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.818E+004 L/kg (MCI method)

Log Koc: 4.945 (MCI method)

Koc : 1.094E+006 L/kg (Kow method)

Log Koc: 6.039 (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 v3.01):

Log BCF from regression-based method = 2.226 (BCF = 168.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.6077 days (HL = 40.53 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.233 (BCF = 17.09)

Log BAF Arnot-Gobas method (upper trophic) = 4.236 (BAF = 1.724e+004)

log Kow used: 9.66 (estimated)

Volatilization from Water:

Henry LC: 0.06 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.856 hours

Half-Life from Model Lake : 171.3 hours (7.138 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.574 4.99 1000

Water 26.4 360 1000

Soil 72.7 720 1000

Sediment 0.301 3.24e+003 0

Persistence Time: 430 hr

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