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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