G:\MISC\Paul Sterchele\FRET 09-0536\PMN\Episummary_CAS 1464989-16-9.doc

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EPI Suite Results For CAS 

O

CH2

SMILES : O=CCCC2CCC3C1CCC(C1)C23

CHEM : 4,7-Methano-1H-indene-1-propanal, octahydroMOL FOR: C13 H20 O1

MOL WT : 192.30

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): 4.80

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): 13.4

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 3.51

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

Boiling Pt (deg C): 269.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 45.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00619 (Modified Grain method)

VP (Pa, 25 deg C) : 0.825 (Modified Grain method)

Subcooled liquid VP: 0.00951 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3.809

log Kow used: 4.80 (user entered)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18.564 mg/L
G:\MISC\Paul Sterchele\FRET 09-0536\PMN\Episummary_CAS 1464989-16-9.doc

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ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.31E-004 atm-m3/mole (1.33E+001 Pa-m3/mole)

Group Method: 1.02E-005 atm-m3/mole (1.03E+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: 1.169E-004 atm-m3/mole (1.184E+001 Pa-m3/mole)

VP: 0.00619 mm Hg (source: MPBPVP)

WS: 13.4 mg/L (source: User-Entered)

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

Log Kow used: 4.80 (user entered)

Log Kaw used: -2.271 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.071

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9406

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7965 (weeks )

Biowin4 (Primary Survey Model) : 3.7669 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8111

Biowin6 (MITI Non-Linear Model): 0.7525

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6078

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): 1.27 Pa (0.00951 mm Hg)

Log Koa (Koawin est ): 7.071

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

Mackay model : 2.37E-006

Octanol/air (Koa) model: 2.89E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.55E-005

Mackay model : 0.000189

Octanol/air (Koa) model: 0.000231

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.5234 E-12 cm3/molecule-sec

Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.332 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000137 (Junge-Pankow, Mackay avg)
G:\MISC\Paul Sterchele\FRET 09-0536\PMN\Episummary_CAS 1464989-16-9.doc

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0.000231 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 390.1 L/kg (MCI method)

Log Koc: 2.591 (MCI method)

Koc : 2243 L/kg (Kow method)

Log Koc: 3.351 (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 v3.01):

Log BCF from regression-based method = 2.834 (BCF = 682.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9318 days (HL = 8.548 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.339 (BCF = 2180)

Log BAF Arnot-Gobas method (upper trophic) = 3.412 (BAF = 2584)

log Kow used: 4.80 (user entered)

Volatilization from Water:

Henry LC: 1.02E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 81.01 hours (3.376 days)

Half-Life from Model Lake : 1000 hours (41.67 days)

Removal In Wastewater Treatment:

Total removal: 70.44 percent

Total biodegradation: 0.63 percent

Total sludge adsorption: 69.67 percent

Total to Air: 0.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.669 6.66 1000

Water 25 360 1000

Soil 73.9 720 1000

Sediment 0.401 3.24e+003 0

Persistence Time: 453 hr

....