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CAS Num: 010236-16-5

SMILES : O=C(OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C)C

CHEM : 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, R- R*,R*-(E) -

MOL FOR: C22 H42 O2

MOL WT : 338.58

------------------------------ 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) = 9.32

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

Boiling Pt (deg C): 363.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 52.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.6E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0048 (Modified Grain method)

Subcooled liquid VP: 6.4E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00853 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.898e-005

log Kow used: 9.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00055213 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 3.96E-002 atm-m3/mole (4.02E+003 Pa-m3/mole)

Group Method: 8.68E-002 atm-m3/mole (8.79E+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: 2.031E-001 atm-m3/mole (2.058E+004 Pa-m3/mole)

VP: 3.6E-005 mm Hg (source: MPBPVP)

WS: 7.9E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.32 (KowWin est)

Log Kaw used: 0.209 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.111

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7605

Biowin2 (Non-Linear Model) : 0.9072

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5912 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5882 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3994

Biowin6 (MITI Non-Linear Model): 0.3403

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2193

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00853 Pa (6.4E-005 mm Hg)

Log Koa (Koawin est ): 9.111

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

Mackay model : 0.000352

Octanol/air (Koa) model: 0.000317

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0125

Mackay model : 0.0274

Octanol/air (Koa) model: 0.0247

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 109.9511 E-12 cm3/molecule-sec

Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.167 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0199 (Junge-Pankow, Mackay avg)

0.0247 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.575E+005 L/kg (MCI method)

Log Koc: 5.197 (MCI method)

Koc : 1.034E+006 L/kg (Kow method)

Log Koc: 6.015 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec

Kb Half-Life at pH 8: 23.141 days

Kb Half-Life at pH 7: 231.410 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.388 (BCF = 244.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9377 days (HL = 8.664 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.948 (BCF = 8.866)

Log BAF Arnot-Gobas method (upper trophic) = 2.977 (BAF = 948.8)

log Kow used: 9.32 (estimated)

Volatilization from Water:

Henry LC: 0.0868 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.89 hours

Half-Life from Model Lake : 174.9 hours (7.288 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.23 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0323 0.502 1000

Water 20.6 900 1000

Soil 77.5 1.8e+003 1000

Sediment 1.83 8.1e+003 0

Persistence Time: 898 hr

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