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CAS Number: 23727-16-4

SMILES : C(C(C1(C)C)C(=C2)C(=O))C1C2

CHEM : BICYCLO[3.1.1]HEPT-2-ENE-2-CARBOXALDEHYDE, 6,6-DIMETHYL-, (1S)-

MOL FOR: C10 H14 O1

MOL WT : 150.22

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 2.78

Log Kow (Exper. database match) = 2.98

Exper. Ref: GRIFFIN,S ET AL. (1999)

Log Kow (Exper. database match) = 2.98

Exper. Ref: BIOBYTE STARLIST (2009)

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

Boiling Pt (deg C): 209.52 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.128 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 17 (Mean VP of Antoine & Grain methods)

BP (exp database): 220.5 deg C

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

Water Solubility at 25 deg C (mg/L): 215.9

log Kow used: 2.98 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 731.86 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 : 7.04E-005 atm-m3/mole (7.14E+000 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: 1.172E-004 atm-m3/mole (1.187E+001 Pa-m3/mole)

VP: 0.128 mm Hg (source: MPBPVP)

WS: 216 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.98 (exp database)

Log Kaw used: -2.541 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.521

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7767

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6774 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6742 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8156

Biowin6 (MITI Non-Linear Model): 0.8338

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2306

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): 15.9 Pa (0.119 mm Hg)

Log Koa (Koawin est ): 5.521

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

Mackay model : 1.89E-007

Octanol/air (Koa) model: 8.15E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.83E-006

Mackay model : 1.51E-005

Octanol/air (Koa) model: 6.52E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 50.1357 E-12 cm3/molecule-sec

Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.560 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec

Half-Life = 0.969 Days (at 7E11 mol/cm3)

Half-Life = 23.249 Hrs

Fraction sorbed to airborne particulates (phi):

1.1E-005 (Junge-Pankow, Mackay avg)

6.52E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 48.37 L/kg (MCI method)

Log Koc: 1.685 (MCI method)

Koc : 220.9 L/kg (Kow method)

Log Koc: 2.344 (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 = 1.633 (BCF = 42.97 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3961 days (HL = 2.489 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.968 (BCF = 92.98)

Log BAF Arnot-Gobas method (upper trophic) = 1.969 (BAF = 93.01)

log Kow used: 2.98 (expkow database)

Volatilization from Water:

Henry LC: 7.04E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 11.44 hours

Half-Life from Model Lake : 227.6 hours (9.484 days)

Removal In Wastewater Treatment:

Total removal: 8.84 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.29 percent

Total to Air: 3.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.5 4.2 1000

Water 29 900 1000

Soil 70.4 1.8e+003 1000

Sediment 0.122 8.1e+003 0

Persistence Time: 603 hr

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