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CAS Num: 072894-07-6

SMILES : O=CCOCCCCCCCCCC

CHEM : Acetaldehyde, (decyloxy)-

MOL FOR: C12 H24 O2

MOL WT : 200.32

------------------------------ 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) = 3.49

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

Boiling Pt (deg C): 270.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00845 (Modified Grain method)

VP (Pa, 25 deg C) : 1.13 (Modified Grain method)

Subcooled liquid VP: 0.00937 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 45.73

log Kow used: 3.49 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 173.93 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 7.20E-005 atm-m3/mole (7.30E+000 Pa-m3/mole)

Group Method: 3.79E-005 atm-m3/mole (3.84E+000 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: 4.870E-005 atm-m3/mole (4.935E+000 Pa-m3/mole)

VP: 0.00845 mm Hg (source: MPBPVP)

WS: 45.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.49 (KowWin est)

Log Kaw used: -2.531 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.021

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6979

Biowin2 (Non-Linear Model) : 0.9969

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0685 (weeks )

Biowin4 (Primary Survey Model) : 4.0147 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0236

Biowin6 (MITI Non-Linear Model): 0.9757

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5640

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): 1.25 Pa (0.00937 mm Hg)

Log Koa (Koawin est ): 6.021

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

Mackay model : 2.4E-006

Octanol/air (Koa) model: 2.58E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.67E-005

Mackay model : 0.000192

Octanol/air (Koa) model: 2.06E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 84.1691 E-12 cm3/molecule-sec

Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.525 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000139 (Junge-Pankow, Mackay avg)

2.06E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 53.45 L/kg (MCI method)

Log Koc: 1.728 (MCI method)

Koc : 343.3 L/kg (Kow method)

Log Koc: 2.536 (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 = 1.969 (BCF = 93.05 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2343 days (HL = 0.5831 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.145 (BCF = 139.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.145 (BAF = 139.6)

log Kow used: 3.49 (estimated)

Volatilization from Water:

Henry LC: 7.2E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 12.95 hours

Half-Life from Model Lake : 260 hours (10.83 days)

Removal In Wastewater Treatment:

Total removal: 15.80 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 12.41 percent

Total to Air: 3.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.526 3.05 1000

Water 29.8 360 1000

Soil 69.5 720 1000

Sediment 0.12 3.24e+003 0

Persistence Time: 359 hr

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