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CAS Number: 35031-06-2
SMILES : CC1=C(C(CCC1)(C)C)C=CC(=O)C
CHEM : (Z)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 4.42
Log Kow (Exper. database match) = 3.84
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0227 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.03 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 127 @ 12 mm Hg deg C
VP (exp database): 5.40E-02 mm Hg (7.20E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 25.16
log Kow used: 3.84 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 169 mg/L (25 deg C)
Exper. Ref: FICHAN,I ET AL. (1999)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.389 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-004 atm-m3/mole (1.76E+001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.09E-05 atm-m3/mole (8.20E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.283E-004 atm-m3/mole (2.313E+001 Pa-m3/mole)
VP: 0.0227 mm Hg (source: MPBPVP)
WS: 25.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (exp database)
Log Kaw used: -2.481 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.321
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4789
Biowin2 (Non-Linear Model) : 0.1303
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5396 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3946 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3986
Biowin6 (MITI Non-Linear Model): 0.2791
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7154
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): 7.2 Pa (0.054 mm Hg)
Log Koa (Koawin est ): 6.321
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-007
Octanol/air (Koa) model: 5.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.5E-005
Mackay model : 3.33E-005
Octanol/air (Koa) model: 4.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 238.5475 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.538 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 92.400749 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 17.860 Min
Fraction sorbed to airborne particulates (phi):
2.42E-005 (Junge-Pankow, Mackay avg)
4.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 666.7 L/kg (MCI method)
Log Koc: 2.824 (MCI method)
Koc : 1757 L/kg (Kow method)
Log Koc: 3.245 (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 = 2.201 (BCF = 158.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1384 days (HL = 1.375 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.508 (BCF = 322.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.509 (BAF = 322.6)
log Kow used: 3.84 (expkow database)
Volatilization from Water:
Henry LC: 8.09E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 11.45 hours
Half-Life from Model Lake : 241.2 hours (10.05 days)
Removal In Wastewater Treatment:
Total removal: 26.05 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.68 percent
Total to Air: 3.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0158 0.233 1000
Water 15.4 900 1000
Soil 84 1.8e+003 1000
Sediment 0.567 8.1e+003 0
Persistence Time: 936 hr