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CAS Number: 58605-97-3

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

CHEM : 2,6-Decadienal, 3,7,9-trimethyl-

MOL FOR: C13 H22 O1

MOL WT : 194.32

------------------------------ 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) = 4.85

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

Boiling Pt (deg C): 260.63 (Adapted Stein & Brown method)

Melting Pt (deg C): -4.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0154 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.05 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3.405

log Kow used: 4.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 57.67 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 : 8.80E-004 atm-m3/mole (8.92E+001 Pa-m3/mole)

Group Method: 1.77E-004 atm-m3/mole (1.80E+001 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: 1.156E-003 atm-m3/mole (1.172E+002 Pa-m3/mole)

VP: 0.0154 mm Hg (source: MPBPVP)

WS: 3.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.85 (KowWin est)

Log Kaw used: -1.444 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.294

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9397

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7921 (weeks )

Biowin4 (Primary Survey Model) : 3.7640 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6570

Biowin6 (MITI Non-Linear Model): 0.7277

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4054

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): 2.05 Pa (0.0154 mm Hg)

Log Koa (Koawin est ): 6.294

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

Mackay model : 1.46E-006

Octanol/air (Koa) model: 4.83E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.28E-005

Mackay model : 0.000117

Octanol/air (Koa) model: 3.86E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 139.7632 E-12 cm3/molecule-sec

Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.918 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.182999 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.350 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.48E-005 (Junge-Pankow, Mackay avg)

3.86E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 259.2 L/kg (MCI method)

Log Koc: 2.414 (MCI method)

Koc : 2391 L/kg (Kow method)

Log Koc: 3.378 (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 = 2.864 (BCF = 730.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7597 days (HL = 5.75 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.237 (BCF = 1726)

Log BAF Arnot-Gobas method (upper trophic) = 3.279 (BAF = 1903)

log Kow used: 4.85 (estimated)

Volatilization from Water:

Henry LC: 0.000177 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.034 hours

Half-Life from Model Lake : 182.7 hours (7.613 days)

Removal In Wastewater Treatment:

Total removal: 73.32 percent

Total biodegradation: 0.62 percent

Total sludge adsorption: 70.76 percent

Total to Air: 1.94 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0793 0.465 1000

Water 22.5 360 1000

Soil 77.2 720 1000

Sediment 0.26 3.24e+003 0

Persistence Time: 386 hr

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