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CAS Num: 072927-85-6


CHEM : Acetaldehyde, [(3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl)oxy


MOL FOR: C12 H16 O2

MOL WT : 192.26

------------------------------ 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) = 1.54

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

Boiling Pt (deg C): 272.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 52.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00463 (Modified Grain method)

VP (Pa, 25 deg C) : 0.617 (Modified Grain method)

Subcooled liquid VP: 0.00822 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2306

log Kow used: 1.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1029.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 5.43E-006 atm-m3/mole (5.50E-001 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: 5.079E-007 atm-m3/mole (5.147E-002 Pa-m3/mole)

VP: 0.00463 mm Hg (source: MPBPVP)

WS: 2.31E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.54 (KowWin est)

Log Kaw used: -3.654 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.194

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5933

Biowin2 (Non-Linear Model) : 0.9825

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7880 (weeks )

Biowin4 (Primary Survey Model) : 3.7573 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7362

Biowin6 (MITI Non-Linear Model): 0.5401

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4176

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): 1.1 Pa (0.00822 mm Hg)

Log Koa (Koawin est ): 5.194

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

Mackay model : 2.74E-006

Octanol/air (Koa) model: 3.84E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.89E-005

Mackay model : 0.000219

Octanol/air (Koa) model: 3.07E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 139.0610 E-12 cm3/molecule-sec

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

Half-Life = 0.923 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec

Half-Life = 0.057 Days (at 7E11 mol/cm3)

Half-Life = 1.375 Hrs

Fraction sorbed to airborne particulates (phi):

0.000159 (Junge-Pankow, Mackay avg)

3.07E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 52.43 L/kg (MCI method)

Log Koc: 1.720 (MCI method)

Koc : 28.64 L/kg (Kow method)

Log Koc: 1.457 (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 = 0.685 (BCF = 4.839 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1114 days (HL = 0.7737 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.650 (BCF = 4.467)

Log BAF Arnot-Gobas method (upper trophic) = 0.650 (BAF = 4.467)

log Kow used: 1.54 (estimated)

Volatilization from Water:

Henry LC: 5.43E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 150.9 hours (6.288 days)

Half-Life from Model Lake : 1763 hours (73.44 days)

Removal In Wastewater Treatment:

Total removal: 2.29 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.89 percent

Total to Air: 0.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.096 0.788 1000

Water 30.8 360 1000

Soil 69 720 1000

Sediment 0.123 3.24e+003 0

Persistence Time: 414 hr

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