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CAS Number: 77280-78-5
SMILES : CC12CCCC(C1C=CC34C2CCC(C3)C(=C)C4)(C)C(=O)O
CHEM :
MOL FOR: C20 H28 O2
MOL WT : 300.44
------------------------------ 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) = 6.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 390.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 159.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.8E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.73E-005 (Modified Grain method)
Subcooled liquid VP: 1.38E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00184 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1367
log Kow used: 6.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.11457 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.63E-006 atm-m3/mole (2.66E-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: 1.677E-006 atm-m3/mole (1.699E-001 Pa-m3/mole)
VP: 5.8E-007 mm Hg (source: MPBPVP)
WS: 0.137 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.26 (KowWin est)
Log Kaw used: -3.969 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1254
Biowin2 (Non-Linear Model) : 0.0031
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2635 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3395 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4033
Biowin6 (MITI Non-Linear Model): 0.0835
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1548
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): 0.00184 Pa (1.38E-005 mm Hg)
Log Koa (Koawin est ): 10.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00163
Octanol/air (Koa) model: 0.00416
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0556
Mackay model : 0.115
Octanol/air (Koa) model: 0.25
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.7829 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.020 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):
0.0855 (Junge-Pankow, Mackay avg)
0.25 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.257E+004 L/kg (MCI method)
Log Koc: 4.354 (MCI method)
Koc : 4153 L/kg (Kow method)
Log Koc: 3.618 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5613 days (HL = 36.42 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.861 (BCF = 7264)
Log BAF Arnot-Gobas method (upper trophic) = 5.489 (BAF = 3.081e+005)
log Kow used: 6.26 (estimated)
Volatilization from Water:
Henry LC: 2.63E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 387.6 hours (16.15 days)
Half-Life from Model Lake : 4374 hours (182.3 days)
Removal In Wastewater Treatment:
Total removal: 92.99 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.22 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 0.0654 1.74 1000
Water 13.9 900 1000
Soil 69.5 1.8e+003 1000
Sediment 16.6 8.1e+003 0
Persistence Time: 1.25e+003 hr