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CAS Num: 009002-93-1

SMILES : CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1

CHEM : Octoxynol

MOL FOR: C16 H26 O2

MOL WT : 250.38

------------------------------ 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) = 4.86

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

Boiling Pt (deg C): 334.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 95.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.99 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 932 (Mean VP of Antoine & Grain methods)

MP (exp database): -4 deg C

BP (exp database): 120 deg C

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

Water Solubility at 25 deg C (mg/L): 5.356

log Kow used: 4.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.787 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.24E-007 atm-m3/mole (1.26E-002 Pa-m3/mole)

Group Method: 7.05E-007 atm-m3/mole (7.15E-002 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: 4.300E-001 atm-m3/mole (4.357E+004 Pa-m3/mole)

VP: 6.99 mm Hg (source: MPBPVP)

WS: 5.36 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.86 (KowWin est)

Log Kaw used: -5.295 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.155

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5511

Biowin2 (Non-Linear Model) : 0.3482

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3235 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3862 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6420

Biowin6 (MITI Non-Linear Model): 0.5716

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2232

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): 857 Pa (6.43 mm Hg)

Log Koa (Koawin est ): 10.155

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

Mackay model : 3.5E-009

Octanol/air (Koa) model: 0.00351

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.26E-007

Mackay model : 2.8E-007

Octanol/air (Koa) model: 0.219

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.2158 E-12 cm3/molecule-sec

Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.273 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.03E-007 (Junge-Pankow, Mackay avg)

0.219 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 795.2 L/kg (MCI method)

Log Koc: 2.900 (MCI method)

Koc : 1810 L/kg (Kow method)

Log Koc: 3.258 (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 = 2.620 (BCF = 416.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5235 days (HL = 3.338 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.059 (BCF = 1146)

Log BAF Arnot-Gobas method (upper trophic) = 3.076 (BAF = 1192)

log Kow used: 4.86 (estimated)

Volatilization from Water:

Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1316 hours (54.82 days)

Half-Life from Model Lake : 1.449E+004 hours (603.6 days)

Removal In Wastewater Treatment:

Total removal: 72.78 percent

Total biodegradation: 0.64 percent

Total sludge adsorption: 72.13 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 0.264 6.54 1000

Water 18.3 900 1000

Soil 80.6 1.8e+003 1000

Sediment 0.803 8.1e+003 0

Persistence Time: 1.06e+003 hr

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