SMILES : c(cc(c1CC2)C(CCC3)(C2C3(C)C)C)c(c1)C(C)C
CHEM : Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-1,1,4a-trimethyl-7-(1-met
hylethyl)-, (4aS-trans)- (9CI)
CAS NUM: 019407-28-4
MOL FOR: C20 H30
MOL WT : 270.46
------------------------------ 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) = 7.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 331.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.04E-005 (Modified Grain method)
Subcooled liquid VP: 0.000354 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): 0.004297
log Kow used: 7.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0038159 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.18E-002 atm-m3/mole
Group Method: 4.77E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.002E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.76 (KowWin est)
Log Kaw used: 0.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.646
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3603
Biowin2 (Non-Linear Model) : 0.0421
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0275 (months )
Biowin4 (Primary Survey Model) : 3.0136 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0954
Biowin6 (MITI Non-Linear Model): 0.0443
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1603
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 4.3432
BioHC Half-Life (days) : 22038.8574
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0472 Pa (0.000354 mm Hg)
Log Koa (Koawin est ): 7.646
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.36E-005
Octanol/air (Koa) model: 1.09E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00229
Mackay model : 0.00506
Octanol/air (Koa) model: 0.000868
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.9774 E-12 cm3/molecule-sec
Half-Life = 0.396 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.758 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00367 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.907E+005
Log Koc: 5.592
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 = 3.770 (BCF = 5894)
log Kow used: 7.76 (estimated)
Volatilization from Water:
Henry LC: 0.00477 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.108 hours
Half-Life from Model Lake : 158.4 hours (6.6 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.17 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0881 9.52 1000
Water 1.42 1.44e+003 1000
Soil 30 2.88e+003 1000
Sediment 68.5 1.3e+004 0
Persistence Time: 4.62e+003 hr