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 (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
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 (MPBPWIN v1.42):
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)
Subcooled liquid VP: 0.000109 mm Hg (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 v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.37E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.492E-005 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.897E+004
Log Koc: 4.690
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.080 (BCF = 1.203e+004)
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: 6.721 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 0.000452 0.0266 1000
Water 2.25 1.44e+003 1000
Soil 40.1 2.88e+003 1000
Sediment 57.7 1.3e+004 0
Persistence Time: 3.45e+003 hr