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CAS Number: 3650-43-9
SMILES : CC12CCCC(=C)C1CC(CC2)C(=C)C(=O)O
CHEM :
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.58E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00477 (Modified Grain method)
Subcooled liquid VP: 0.000242 mm Hg (25 deg C, Mod-Grain method)
: 0.0323 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.899
log Kow used: 5.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.858 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.75E-006 atm-m3/mole (1.77E-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: 3.808E-006 atm-m3/mole (3.858E-001 Pa-m3/mole)
VP: 3.58E-005 mm Hg (source: MPBPVP)
WS: 2.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.14 (KowWin est)
Log Kaw used: -4.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.285
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5247
Biowin2 (Non-Linear Model) : 0.1980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8338 (weeks )
Biowin4 (Primary Survey Model) : 3.7418 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4322
Biowin6 (MITI Non-Linear Model): 0.1959
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3262
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): 0.0323 Pa (0.000242 mm Hg)
Log Koa (Koawin est ): 9.285
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.3E-005
Octanol/air (Koa) model: 0.000473
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00335
Mackay model : 0.00738
Octanol/air (Koa) model: 0.0365
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.1614 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.525 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):
0.00537 (Junge-Pankow, Mackay avg)
0.0365 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1297 L/kg (MCI method)
Log Koc: 3.113 (MCI method)
Koc : 997.3 L/kg (Kow method)
Log Koc: 2.999 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4156 days (HL = 26.04 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.714 (BCF = 5175)
Log BAF Arnot-Gobas method (upper trophic) = 4.219 (BAF = 1.655e+004)
log Kow used: 5.14 (estimated)
Volatilization from Water:
Henry LC: 1.75E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 513.7 hours (21.4 days)
Half-Life from Model Lake : 5733 hours (238.9 days)
Removal In Wastewater Treatment:
Total removal: 81.68 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.96 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.242 2.42 1000
Water 24.5 360 1000
Soil 74.1 720 1000
Sediment 1.08 3.24e+003 0
Persistence Time: 465 hr