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CAS Number: 66964-62-3
SMILES : CC1C2CC3C(=C)CC=CC3(CC2OC1(=O))C
CHEM :
MOL FOR: C15 H20 O2
MOL WT : 232.33
------------------------------ 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) = 3.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.48E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00597 (Modified Grain method)
Subcooled liquid VP: 0.000214 mm Hg (25 deg C, Mod-Grain method)
: 0.0285 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 60.97
log Kow used: 3.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9584 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.48E-004 atm-m3/mole (3.53E+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: 2.246E-007 atm-m3/mole (2.276E-002 Pa-m3/mole)
VP: 4.48E-005 mm Hg (source: MPBPVP)
WS: 61 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.14 (KowWin est)
Log Kaw used: -1.847 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.987
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6272
Biowin2 (Non-Linear Model) : 0.8876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6139 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5881 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5669
Biowin6 (MITI Non-Linear Model): 0.2706
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0182
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): 0.0285 Pa (0.000214 mm Hg)
Log Koa (Koawin est ): 4.987
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000105
Octanol/air (Koa) model: 2.38E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00378
Mackay model : 0.00834
Octanol/air (Koa) model: 1.91E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.6190 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.064 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec
Half-Life = 0.490 Days (at 7E11 mol/cm3)
Half-Life = 11.766 Hrs
Fraction sorbed to airborne particulates (phi):
0.00606 (Junge-Pankow, Mackay avg)
1.91E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3012 L/kg (MCI method)
Log Koc: 3.479 (MCI method)
Koc : 394.8 L/kg (Kow method)
Log Koc: 2.596 (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 v3.01):
Log BCF from regression-based method = 1.742 (BCF = 55.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3528 days (HL = 0.4438 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.912 (BCF = 81.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.912 (BAF = 81.71)
log Kow used: 3.14 (estimated)
Volatilization from Water:
Henry LC: 0.000348 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.12 hours
Half-Life from Model Lake : 172.8 hours (7.198 days)
Removal In Wastewater Treatment:
Total removal: 19.51 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 6.44 percent
Total to Air: 12.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.135 1.8 1000
Water 11 900 1000
Soil 86.9 1.8e+003 1000
Sediment 1.9 8.1e+003 0
Persistence Time: 939 hr