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CAS Number: 151455-08-2

SMILES : CC(=CCCC(=CCOc1c(cc(cc1)C(=O))OC)C)C

CHEM : 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde

MOL FOR: C18 H24 O3

MOL WT : 288.39

------------------------------ 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) = 5.46

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

Boiling Pt (deg C): 380.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 113.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.36E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000448 (Modified Grain method)

Subcooled liquid VP: 2.52E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00336 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.3132

log Kow used: 5.46 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.59892 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Vinyl/Allyl Ethers

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

Bond Method : 6.49E-007 atm-m3/mole (6.57E-002 Pa-m3/mole)

Group Method: 5.73E-005 atm-m3/mole (5.81E+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: 4.071E-006 atm-m3/mole (4.125E-001 Pa-m3/mole)

VP: 3.36E-006 mm Hg (source: MPBPVP)

WS: 0.313 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.46 (KowWin est)

Log Kaw used: -4.576 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.036

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1587

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4679 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7825 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8430

Biowin6 (MITI Non-Linear Model): 0.7978

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6410

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): 0.00336 Pa (2.52E-005 mm Hg)

Log Koa (Koawin est ): 10.036

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

Mackay model : 0.000893

Octanol/air (Koa) model: 0.00267

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0312

Mackay model : 0.0667

Octanol/air (Koa) model: 0.176

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 209.3456 E-12 cm3/molecule-sec

Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.613 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.049 (Junge-Pankow, Mackay avg)

0.176 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 762.6 L/kg (MCI method)

Log Koc: 2.882 (MCI method)

Koc : 6726 L/kg (Kow method)

Log Koc: 3.828 (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 = 3.268 (BCF = 1853 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.1305 days (HL = 13.51 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.601 (BCF = 3988)

Log BAF Arnot-Gobas method (upper trophic) = 4.042 (BAF = 1.101e+004)

log Kow used: 5.46 (estimated)

Volatilization from Water:

Henry LC: 5.73E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 19.08 hours

Half-Life from Model Lake : 350.6 hours (14.61 days)

Removal In Wastewater Treatment:

Total removal: 87.81 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 86.86 percent

Total to Air: 0.21 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0158 0.254 1000

Water 15.9 900 1000

Soil 83.4 1.8e+003 1000

Sediment 0.66 8.1e+003 0

Persistence Time: 966 hr

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