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CAS Number: 1740-19-8
SMILES : O=C(O)C(C(C(c(c(cc(c1)C(C)C)C2)c1)(CC3)C)C2)(C3)C
CHEM : 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dim
ethyl-7-(1-methylethyl)-, 1R-(1.alpha.,4a.beta.,
MOL FOR: C20 H28 O2
MOL WT : 300.44
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 6.52
Log Kow (Exper. database match) = 4.80
Exper. Ref: KUKKONEN,J & OIKARI,A (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 403.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 159.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.88E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.84E-005 (Modified Grain method)
Subcooled liquid VP: 6.93E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000924 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.412
log Kow used: 4.80 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.6 mg/L ( deg C)
Exper. Ref: KUKKONEN,J & OIKARI,A (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13468 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Rosins -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.78E-007 atm-m3/mole (1.80E-002 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: 4.720E-008 atm-m3/mole (4.783E-003 Pa-m3/mole)
VP: 2.88E-007 mm Hg (source: MPBPVP)
WS: 2.41 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.80 (exp database)
Log Kaw used: -5.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4187
Biowin2 (Non-Linear Model) : 0.0518
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3259 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3559 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1869
Biowin6 (MITI Non-Linear Model): 0.0561
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8939
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): 0.000924 Pa (6.93E-006 mm Hg)
Log Koa (Koawin est ): 9.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00325
Octanol/air (Koa) model: 0.00213
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.105
Mackay model : 0.206
Octanol/air (Koa) model: 0.145
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3301 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.696 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.156 (Junge-Pankow, Mackay avg)
0.145 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.176E+004 L/kg (MCI method)
Log Koc: 4.338 (MCI method)
Koc : 646.8 L/kg (Kow method)
Log Koc: 2.811 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7548 days (HL = 5.686 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.223 (BCF = 1672)
Log BAF Arnot-Gobas method (upper trophic) = 3.261 (BAF = 1824)
log Kow used: 4.80 (expkow database)
Volatilization from Water:
Henry LC: 1.78E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5703 hours (237.6 days)
Half-Life from Model Lake : 6.236E+004 hours (2598 days)
Removal In Wastewater Treatment:
Total removal: 70.37 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 69.74 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 0.237 9.39 1000
Water 12.8 900 1000
Soil 71 1.8e+003 1000
Sediment 15.9 8.1e+003 0
Persistence Time: 1.4e+003 hr