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CAS Number:
SMILES : CC1CCC2=C(CC3C(CC12)C(C(=O)O3)C)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) = 3.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 348.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.36E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00447 (Modified Grain method)
Subcooled liquid VP: 0.000145 mm Hg (25 deg C, Mod-Grain method)
: 0.0193 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 37.81
log Kow used: 3.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4344 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.52E-004 atm-m3/mole (5.59E+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: 2.740E-007 atm-m3/mole (2.776E-002 Pa-m3/mole)
VP: 3.36E-005 mm Hg (source: MPBPVP)
WS: 37.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.38 (KowWin est)
Log Kaw used: -1.647 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.027
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8102
Biowin2 (Non-Linear Model) : 0.9773
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8215 (weeks )
Biowin4 (Primary Survey Model) : 3.7386 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5011
Biowin6 (MITI Non-Linear Model): 0.1921
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4864
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0193 Pa (0.000145 mm Hg)
Log Koa (Koawin est ): 5.027
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000155
Octanol/air (Koa) model: 2.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00557
Mackay model : 0.0123
Octanol/air (Koa) model: 2.09E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.2182 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.033 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 13.752 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00892 (Junge-Pankow, Mackay avg)
2.09E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3255 L/kg (MCI method)
Log Koc: 3.513 (MCI method)
Koc : 535.9 L/kg (Kow method)
Log Koc: 2.729 (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 = 1.894 (BCF = 78.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0302 days (HL = 0.9327 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.184 (BCF = 152.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.184 (BAF = 152.7)
log Kow used: 3.38 (estimated)
Volatilization from Water:
Henry LC: 0.000552 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.186 hours
Half-Life from Model Lake : 163.1 hours (6.796 days)
Removal In Wastewater Treatment:
Total removal: 27.24 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 9.45 percent
Total to Air: 17.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0334 0.206 1000
Water 17.3 360 1000
Soil 80.9 720 1000
Sediment 1.77 3.24e+003 0
Persistence Time: 414 hr