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CAS Number: 68909-04-6

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

CHEM : Octanal, 7-hydroxy-3,7-dimethyl-, distn. residue distillates

MOL FOR: C20 H38 O3

MOL WT : 326.52

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 5.62

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

Boiling Pt (deg C): 395.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 132.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.95E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.19E-006 (Modified Grain method)

Subcooled liquid VP: 1.06E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.41E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1352

log Kow used: 5.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 27.809 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Aldehydes

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

Bond Method : 8.24E-009 atm-m3/mole (8.34E-004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.844E-008 atm-m3/mole (2.882E-003 Pa-m3/mole)

VP: 8.95E-009 mm Hg (source: MPBPVP)

WS: 0.135 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.62 (KowWin est)

Log Kaw used: -6.473 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.093

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5089

Biowin2 (Non-Linear Model) : 0.8915

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0757 (months )

Biowin4 (Primary Survey Model) : 3.2664 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5406

Biowin6 (MITI Non-Linear Model): 0.3996

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4105

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): 1.41E-005 Pa (1.06E-007 mm Hg)

Log Koa (Koawin est ): 12.093

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

Mackay model : 0.212

Octanol/air (Koa) model: 0.304

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.885

Mackay model : 0.944

Octanol/air (Koa) model: 0.961

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 69.9590 E-12 cm3/molecule-sec

Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.835 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec

Half-Life = 0.969 Days (at 7E11 mol/cm3)

Half-Life = 23.249 Hrs

Fraction sorbed to airborne particulates (phi):

0.915 (Junge-Pankow, Mackay avg)

0.961 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 63.6 L/kg (MCI method)

Log Koc: 1.803 (MCI method)

Koc : 958.3 L/kg (Kow method)

Log Koc: 2.982 (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 = 3.377 (BCF = 2382 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3597 days (HL = 2.289 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.932 (BCF = 855.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.978 (BAF = 949.8)

log Kow used: 5.62 (estimated)

Volatilization from Water:

Henry LC: 8.24E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.284E+005 hours (5350 days)

Half-Life from Model Lake : 1.401E+006 hours (5.837E+004 days)

Removal In Wastewater Treatment:

Total removal: 89.62 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 88.86 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0865 3.17 1000

Water 23.9 1.44e+003 1000

Soil 75.9 2.88e+003 1000

Sediment 0.119 1.3e+004 0

Persistence Time: 1.36e+003 hr

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