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CAS Number: 896447-13-5

SMILES : CCCCCCOC(CCCCC)OCCC(C)C

CHEM : hexanal hexyl isoamyl acetal

MOL FOR: C17 H36 O2

MOL WT : 272.48

------------------------------ 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) = 6.53

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

Boiling Pt (deg C): 305.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 33.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00229 (Modified Grain method)

VP (Pa, 25 deg C) : 0.305 (Modified Grain method)

Subcooled liquid VP: 0.00271 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.04657

log Kow used: 6.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.17331 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.67E-003 atm-m3/mole (2.71E+002 Pa-m3/mole)

Group Method: 5.35E-003 atm-m3/mole (5.42E+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: 1.763E-002 atm-m3/mole (1.786E+003 Pa-m3/mole)

VP: 0.00229 mm Hg (source: MPBPVP)

WS: 0.0466 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.53 (KowWin est)

Log Kaw used: -0.962 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.492

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1400

Biowin2 (Non-Linear Model) : 0.0174

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1764 (weeks )

Biowin4 (Primary Survey Model) : 3.9733 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3483

Biowin6 (MITI Non-Linear Model): 0.2785

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6780

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): 0.361 Pa (0.00271 mm Hg)

Log Koa (Koawin est ): 7.492

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

Mackay model : 8.3E-006

Octanol/air (Koa) model: 7.62E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0003

Mackay model : 0.000664

Octanol/air (Koa) model: 0.000609

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 43.2090 E-12 cm3/molecule-sec

Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.970 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000482 (Junge-Pankow, Mackay avg)

0.000609 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4504 L/kg (MCI method)

Log Koc: 3.654 (MCI method)

Koc : 2.269E+004 L/kg (Kow method)

Log Koc: 4.356 (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 = 2.604 (BCF = 401.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6580 days (HL = 4.55 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.025 (BCF = 1059)

Log BAF Arnot-Gobas method (upper trophic) = 3.630 (BAF = 4268)

log Kow used: 6.53 (estimated)

Volatilization from Water:

Henry LC: 0.00267 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.046 hours

Half-Life from Model Lake : 160.7 hours (6.697 days)

Removal In Wastewater Treatment:

Total removal: 93.57 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.20 percent

Total to Air: 0.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.999 5.94 1000

Water 17.4 360 1000

Soil 79.6 720 1000

Sediment 2.07 3.24e+003 0

Persistence Time: 393 hr

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