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CAS Number: 6704-50-3
SMILES : CC(C)C1=CC2=CCC3C(CCCC3(C2CC1)C)(C)C=O
CHEM : (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-oct
ahydrophenanthrene-1-carbaldehyde
MOL FOR: C20 H30 O1
MOL WT : 286.46
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 353.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.46E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00195 (Modified Grain method)
Subcooled liquid VP: 0.000109 mm Hg (25 deg C, Mod-Grain method)
: 0.0145 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.07345
log Kow used: 6.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.2207 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.37E-004 atm-m3/mole (8.49E+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: 7.492E-005 atm-m3/mole (7.592E+000 Pa-m3/mole)
VP: 1.46E-005 mm Hg (source: MPBPVP)
WS: 0.0735 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.21 (KowWin est)
Log Kaw used: -1.466 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.676
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5279
Biowin2 (Non-Linear Model) : 0.9355
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1642 (months )
Biowin4 (Primary Survey Model) : 3.3242 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5131
Biowin6 (MITI Non-Linear Model): 0.2675
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9822
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): 0.0145 Pa (0.000109 mm Hg)
Log Koa (Koawin est ): 7.676
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000206
Octanol/air (Koa) model: 1.16E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0074
Mackay model : 0.0162
Octanol/air (Koa) model: 0.00093
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 309.1310 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.912 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.650 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0118 (Junge-Pankow, Mackay avg)
0.00093 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.44E+004 L/kg (MCI method)
Log Koc: 4.158 (MCI method)
Koc : 1.351E+004 L/kg (Kow method)
Log Koc: 4.131 (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 = 3.763 (BCF = 5795 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5232 days (HL = 33.36 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.847 (BCF = 7028)
Log BAF Arnot-Gobas method (upper trophic) = 5.383 (BAF = 2.418e+005)
log Kow used: 6.21 (estimated)
Volatilization from Water:
Henry LC: 0.000837 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.911 hours
Half-Life from Model Lake : 173.7 hours (7.236 days)
Removal In Wastewater Treatment:
Total removal: 92.94 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.75 percent
Total to Air: 0.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00132 0.0266 1000
Water 6.6 1.44e+003 1000
Soil 86.7 2.88e+003 1000
Sediment 6.73 1.3e+004 0
Persistence Time: 1.53e+003 hr