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CAS Number: 4871-97-0
SMILES : CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 299.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.79E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00505 (Modified Grain method)
Subcooled liquid VP: 0.000143 mm Hg (25 deg C, Mod-Grain method)
: 0.019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 59.2
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42.161 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-008 atm-m3/mole (1.21E-003 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: 1.991E-007 atm-m3/mole (2.017E-002 Pa-m3/mole)
VP: 3.79E-005 mm Hg (source: MPBPVP)
WS: 59.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (KowWin est)
Log Kaw used: -6.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.043
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0802
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2439 (months )
Biowin4 (Primary Survey Model) : 3.1901 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2249
Biowin6 (MITI Non-Linear Model): 0.0459
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0029
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): 0.0191 Pa (0.000143 mm Hg)
Log Koa (Koawin est ): 10.043
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000157
Octanol/air (Koa) model: 0.00271
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00565
Mackay model : 0.0124
Octanol/air (Koa) model: 0.178
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.3437 E-12 cm3/molecule-sec
Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.618 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00904 (Junge-Pankow, Mackay avg)
0.178 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 333.4 L/kg (MCI method)
Log Koc: 2.523 (MCI method)
Koc : 306.4 L/kg (Kow method)
Log Koc: 2.486 (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 v3.00):
Log BCF from regression-based method = 2.129 (BCF = 134.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1958 days (HL = 1.57 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.485 (BCF = 305.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.485 (BAF = 305.4)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 1.19E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.564E+004 hours (3152 days)
Half-Life from Model Lake : 8.253E+005 hours (3.439E+004 days)
Removal In Wastewater Treatment:
Total removal: 19.41 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.17 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 0.0362 2.84 1000
Water 13.5 1.44e+003 1000
Soil 86.2 2.88e+003 1000
Sediment 0.274 1.3e+004 0
Persistence Time: 2e+003 hr