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CAS Number: 92691-35-5
SMILES : CC1=CCCC2(C(O2)CC(=C(C)C)C(=O)C1)C
CHEM :
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000216 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0287 (Modified Grain method)
Subcooled liquid VP: 0.00102 mm Hg (25 deg C, Mod-Grain method)
: 0.136 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.65
log Kow used: 4.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 67.811 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.46E-007 atm-m3/mole (5.53E-002 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: 6.254E-006 atm-m3/mole (6.337E-001 Pa-m3/mole)
VP: 0.000216 mm Hg (source: MPBPVP)
WS: 10.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.02 (KowWin est)
Log Kaw used: -4.651 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.671
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1115
Biowin2 (Non-Linear Model) : 0.0027
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4380 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3242 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3010
Biowin6 (MITI Non-Linear Model): 0.1005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9797
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): 0.136 Pa (0.00102 mm Hg)
Log Koa (Koawin est ): 8.671
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-005
Octanol/air (Koa) model: 0.000115
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000796
Mackay model : 0.00176
Octanol/air (Koa) model: 0.00912
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 194.8219 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.659 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 91.059372 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.123 Min
Fraction sorbed to airborne particulates (phi):
0.00128 (Junge-Pankow, Mackay avg)
0.00912 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 535.3 L/kg (MCI method)
Log Koc: 2.729 (MCI method)
Koc : 1793 L/kg (Kow method)
Log Koc: 3.254 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.780E+000 L/mol-sec
Ka Half-Life at pH 7: 28.852 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.319 (BCF = 208.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7201 days (HL = 5.25 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.862 (BCF = 727)
Log BAF Arnot-Gobas method (upper trophic) = 2.867 (BAF = 736.6)
log Kow used: 4.02 (estimated)
Volatilization from Water:
Henry LC: 5.46E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1643 hours (68.46 days)
Half-Life from Model Lake : 1.805E+004 hours (752.2 days)
Removal In Wastewater Treatment:
Total removal: 31.00 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 30.65 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0117 0.246 1000
Water 19.2 900 1000
Soil 80.2 1.8e+003 1000
Sediment 0.568 8.1e+003 0
Persistence Time: 1.02e+003 hr