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CAS Number: 95672-95-0
SMILES : CC1=CC(=O)C(CC1)C(C)(CCC=C(C)C)O
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 337.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.12E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000283 (Modified Grain method)
Subcooled liquid VP: 1.17E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00156 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 45.3
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56.143 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-008 atm-m3/mole (1.39E-003 Pa-m3/mole)
Group Method: 2.68E-010 atm-m3/mole (2.72E-005 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: 1.455E-008 atm-m3/mole (1.475E-003 Pa-m3/mole)
VP: 2.12E-006 mm Hg (source: MPBPVP)
WS: 45.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -6.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.119
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4579
Biowin2 (Non-Linear Model) : 0.0742
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4423 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3311 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3591
Biowin6 (MITI Non-Linear Model): 0.1509
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5040
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): 0.00156 Pa (1.17E-005 mm Hg)
Log Koa (Koawin est ): 10.119
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00192
Octanol/air (Koa) model: 0.00323
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.065
Mackay model : 0.133
Octanol/air (Koa) model: 0.205
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 184.1190 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.697 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0991 (Junge-Pankow, Mackay avg)
0.205 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 170.9 L/kg (MCI method)
Log Koc: 2.233 (MCI method)
Koc : 707.7 L/kg (Kow method)
Log Koc: 2.850 (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 = 2.219 (BCF = 165.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0014 days (HL = 0.9967 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.435 (BCF = 272.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.436 (BAF = 272.6)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 2.68E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.359E+006 hours (1.399E+005 days)
Half-Life from Model Lake : 3.664E+007 hours (1.527E+006 days)
Removal In Wastewater Treatment:
Total removal: 24.50 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.23 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00208 0.392 1000
Water 15.7 900 1000
Soil 84.1 1.8e+003 1000
Sediment 0.161 8.1e+003 0
Persistence Time: 1.56e+003 hr