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CAS Number: 21321-88-0
SMILES : CC12CCC3C(C1CCC2C=C)CC=C4C3(CCC(C4)O)C
CHEM :
MOL FOR: C21 H32 O1
MOL WT : 300.49
------------------------------ 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) = 5.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.48E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 9.97E-006 (Modified Grain method)
Subcooled liquid VP: 9.13E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000122 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4374
log Kow used: 5.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7223 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.28E-005 atm-m3/mole (2.31E+000 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: 6.761E-008 atm-m3/mole (6.851E-003 Pa-m3/mole)
VP: 7.48E-008 mm Hg (source: MPBPVP)
WS: 0.437 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.80 (KowWin est)
Log Kaw used: -3.031 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.831
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3954
Biowin2 (Non-Linear Model) : 0.0269
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2709 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2368 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3602
Biowin6 (MITI Non-Linear Model): 0.0498
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9157
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): 0.000122 Pa (9.13E-007 mm Hg)
Log Koa (Koawin est ): 8.831
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0246
Octanol/air (Koa) model: 0.000166
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.471
Mackay model : 0.663
Octanol/air (Koa) model: 0.0131
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.1147 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.884 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 Hrs
Fraction sorbed to airborne particulates (phi):
0.567 (Junge-Pankow, Mackay avg)
0.0131 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.608E+004 L/kg (MCI method)
Log Koc: 4.749 (MCI method)
Koc : 5270 L/kg (Kow method)
Log Koc: 3.722 (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 = 3.496 (BCF = 3130 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3988 days (HL = 25.05 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.803 (BCF = 6358)
Log BAF Arnot-Gobas method (upper trophic) = 4.821 (BAF = 6.622e+004)
log Kow used: 5.80 (estimated)
Volatilization from Water:
Henry LC: 2.28E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 46.28 hours (1.928 days)
Half-Life from Model Lake : 650.3 hours (27.09 days)
Removal In Wastewater Treatment:
Total removal: 91.09 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.29 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0387 1.14 1000
Water 9.98 900 1000
Soil 60.1 1.8e+003 1000
Sediment 29.9 8.1e+003 0
Persistence Time: 1.47e+003 hr