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CAS Num: 030897-75-7
SMILES : O=CCC(C(CC1C2)C1(C)C)=C2
CHEM : Bicyclo 3.1.1 hept-2-ene-2-acetaldehyde, 6,6-dimethyl-
MOL FOR: C11 H16 O1
MOL WT : 164.25
------------------------------ 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) = 3.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 228.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0661 (Modified Grain method)
VP (Pa, 25 deg C) : 8.82 (Modified Grain method)
Subcooled liquid VP: 0.0794 mm Hg (25 deg C, Mod-Grain method)
: 10.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 105.4
log Kow used: 3.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 232.37 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 : 1.75E-004 atm-m3/mole (1.78E+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: 1.355E-004 atm-m3/mole (1.373E+001 Pa-m3/mole)
VP: 0.0661 mm Hg (source: MPBPVP)
WS: 105 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.27 (KowWin est)
Log Kaw used: -2.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7701
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6464 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6540 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8233
Biowin6 (MITI Non-Linear Model): 0.8372
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2566
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): 10.6 Pa (0.0794 mm Hg)
Log Koa (Koawin est ): 5.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.83E-007
Octanol/air (Koa) model: 6.38E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-005
Mackay model : 2.27E-005
Octanol/air (Koa) model: 5.11E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 112.0721 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.145 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.65E-005 (Junge-Pankow, Mackay avg)
5.11E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 88.14 L/kg (MCI method)
Log Koc: 1.945 (MCI method)
Koc : 319.6 L/kg (Kow method)
Log Koc: 2.505 (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 = 1.825 (BCF = 66.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4735 days (HL = 2.975 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.233 (BCF = 171)
Log BAF Arnot-Gobas method (upper trophic) = 2.233 (BAF = 171.1)
log Kow used: 3.27 (estimated)
Volatilization from Water:
Henry LC: 0.000175 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.596 hours
Half-Life from Model Lake : 168.5 hours (7.021 days)
Removal In Wastewater Treatment:
Total removal: 15.71 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.27 percent
Total to Air: 7.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0787 0.5 1000
Water 24.3 900 1000
Soil 75.4 1.8e+003 1000
Sediment 0.149 8.1e+003 0
Persistence Time: 550 hr