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CAS Number: 4080-46-0
SMILES : CC1(C2CC1C(=C)C=C2)C
CHEM : 7,7-dimethyl-2-methylidenebicyclo[3.1.1]hept-3-ene
MOL FOR: C10 H14
MOL WT : 134.22
------------------------------ 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) = 4.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 153.69 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.36 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 581 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.599
log Kow used: 4.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.725 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-001 atm-m3/mole (1.17E+004 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: 1.013E-001 atm-m3/mole (1.027E+004 Pa-m3/mole)
VP: 4.36 mm Hg (source: MPBPVP)
WS: 7.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.13 (KowWin est)
Log Kaw used: 0.676 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.454
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4997
Biowin2 (Non-Linear Model) : 0.3497
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6904 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5006 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4506
Biowin6 (MITI Non-Linear Model): 0.3058
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0075
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6688
BioHC Half-Life (days) : 46.6495
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 533 Pa (4 mm Hg)
Log Koa (Koawin est ): 3.454
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.62E-009
Octanol/air (Koa) model: 6.98E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.03E-007
Mackay model : 4.5E-007
Octanol/air (Koa) model: 5.59E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 144.3738 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.889 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec
Half-Life = 0.064 Days (at 7E11 mol/cm3)
Half-Life = 1.528 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.27E-007 (Junge-Pankow, Mackay avg)
5.59E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1020 L/kg (MCI method)
Log Koc: 3.009 (MCI method)
Koc : 3837 L/kg (Kow method)
Log Koc: 3.584 (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 = 2.393 (BCF = 247.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7450 days (HL = 5.559 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.941 (BCF = 872.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.949 (BAF = 889.2)
log Kow used: 4.13 (estimated)
Volatilization from Water:
Henry LC: 0.116 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.188 hours
Half-Life from Model Lake : 110.1 hours (4.588 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.18 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 21.41 percent
Total to Air: 76.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.988 0.822 1000
Water 77.1 900 1000
Soil 17.5 1.8e+003 1000
Sediment 4.37 8.1e+003 0
Persistence Time: 101 hr