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CAS Number: 81752-87-6
SMILES : CC1(CCCC(=C)C1C(=O)OC)C
CHEM : methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ 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) = 3.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 217.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.145 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 19.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 23.88
log Kow used: 3.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 151.35 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.56E-004 atm-m3/mole (6.65E+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: 1.456E-003 atm-m3/mole (1.475E+002 Pa-m3/mole)
VP: 0.145 mm Hg (source: MPBPVP)
WS: 23.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.92 (KowWin est)
Log Kaw used: -1.572 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6510
Biowin2 (Non-Linear Model) : 0.9414
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6603 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6665
Biowin6 (MITI Non-Linear Model): 0.6909
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0326
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): 18 Pa (0.135 mm Hg)
Log Koa (Koawin est ): 5.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E-007
Octanol/air (Koa) model: 7.62E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.02E-006
Mackay model : 1.33E-005
Octanol/air (Koa) model: 6.1E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.6668 E-12 cm3/molecule-sec
Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.265 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
9.68E-006 (Junge-Pankow, Mackay avg)
6.1E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 265.4 L/kg (MCI method)
Log Koc: 2.424 (MCI method)
Koc : 1066 L/kg (Kow method)
Log Koc: 3.028 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec
Kb Half-Life at pH 8: 638.399 years
Kb Half-Life at pH 7: 6383.988 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.257 (BCF = 180.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6228 days (HL = 0.2383 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.960 (BCF = 91.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.960 (BAF = 91.13)
log Kow used: 3.92 (estimated)
Volatilization from Water:
Henry LC: 0.000656 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.583 hours
Half-Life from Model Lake : 141.4 hours (5.891 days)
Removal In Wastewater Treatment:
Total removal: 40.72 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 24.00 percent
Total to Air: 16.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.692 3.78 1000
Water 19.3 900 1000
Soil 79.7 1.8e+003 1000
Sediment 0.292 8.1e+003 0
Persistence Time: 503 hr