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CAS Number: 1205-17-0

SMILES : O=CC(C)Cc(ccc(OCO1)c12)c2

CHEM : 1,3-Benzodioxole-5-propanal, .alpha.-methyl-

MOL FOR: C11 H12 O3

MOL WT : 192.22

------------------------------ 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) = 2.51

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

Boiling Pt (deg C): 295.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 76.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000805 (Modified Grain method)

VP (Pa, 25 deg C) : 0.107 (Modified Grain method)

Subcooled liquid VP: 0.00249 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 342.6

log Kow used: 2.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 88.016 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)


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

Bond Method : 1.12E-008 atm-m3/mole (1.14E-003 Pa-m3/mole)

Group Method: 5.11E-005 atm-m3/mole (5.18E+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: 5.943E-007 atm-m3/mole (6.022E-002 Pa-m3/mole)

VP: 0.000805 mm Hg (source: MPBPVP)

WS: 343 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.51 (KowWin est)

Log Kaw used: -6.339 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.849

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2592

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6056 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8528 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8806

Biowin6 (MITI Non-Linear Model): 0.9403

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5412

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): 0.332 Pa (0.00249 mm Hg)

Log Koa (Koawin est ): 8.849

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

Mackay model : 9.04E-006

Octanol/air (Koa) model: 0.000173

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000326

Mackay model : 0.000722

Octanol/air (Koa) model: 0.0137

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 75.1315 E-12 cm3/molecule-sec

Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.708 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000524 (Junge-Pankow, Mackay avg)

0.0137 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.05 L/kg (MCI method)

Log Koc: 1.178 (MCI method)

Koc : 157 L/kg (Kow method)

Log Koc: 2.196 (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 = 1.325 (BCF = 21.12 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2895 days (HL = 0.5135 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.473 (BCF = 29.71)

Log BAF Arnot-Gobas method (upper trophic) = 1.473 (BAF = 29.71)

log Kow used: 2.51 (estimated)

Volatilization from Water:

Henry LC: 5.11E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 17.3 hours

Half-Life from Model Lake : 305 hours (12.71 days)

Removal In Wastewater Treatment:

Total removal: 5.70 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.97 percent

Total to Air: 2.63 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.506 3.42 1000

Water 40.8 900 1000

Soil 58.6 1.8e+003 1000

Sediment 0.107 8.1e+003 0

Persistence Time: 494 hr

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