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CAS Number: 32480-08-3


CHEM : (2E,6E)-3,7,11-trimethyldodeca-2,6-dienal

MOL FOR: C15 H26 O1

MOL WT : 222.37

------------------------------ 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) = 5.83

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

Boiling Pt (deg C): 292.70 (Adapted Stein & Brown method)

Melting Pt (deg C): 15.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00287 (Modified Grain method)

VP (Pa, 25 deg C) : 0.383 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.3529

log Kow used: 5.83 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.5652 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 : 1.55E-003 atm-m3/mole (1.57E+002 Pa-m3/mole)

Group Method: 3.54E-004 atm-m3/mole (3.58E+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: 2.380E-003 atm-m3/mole (2.411E+002 Pa-m3/mole)

VP: 0.00287 mm Hg (source: MPBPVP)

WS: 0.353 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.83 (KowWin est)

Log Kaw used: -1.198 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.028

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9263

Biowin2 (Non-Linear Model) : 0.9991

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7301 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7235 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6724

Biowin6 (MITI Non-Linear Model): 0.7373

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4574

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): 0.383 Pa (0.00287 mm Hg)

Log Koa (Koawin est ): 7.028

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

Mackay model : 7.84E-006

Octanol/air (Koa) model: 2.62E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000283

Mackay model : 0.000627

Octanol/air (Koa) model: 0.000209

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 142.5893 E-12 cm3/molecule-sec

Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.900 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

Fraction sorbed to airborne particulates (phi):

0.000455 (Junge-Pankow, Mackay avg)

0.000209 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 861 L/kg (MCI method)

Log Koc: 2.935 (MCI method)

Koc : 8328 L/kg (Kow method)

Log Koc: 3.921 (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 = 3.512 (BCF = 3250 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0380 days (HL = 10.91 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.529 (BCF = 3382)

Log BAF Arnot-Gobas method (upper trophic) = 4.122 (BAF = 1.323e+004)

log Kow used: 5.83 (estimated)

Volatilization from Water:

Henry LC: 0.000354 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.988 hours

Half-Life from Model Lake : 168.5 hours (7.023 days)

Removal In Wastewater Treatment:

Total removal: 91.37 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.14 percent

Total to Air: 0.47 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0432 0.463 1000

Water 13 900 1000

Soil 86.4 1.8e+003 1000

Sediment 0.597 8.1e+003 0

Persistence Time: 824 hr

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