SMILES : O=C(O)C(C(C(C(C(=C1)C=C(C2)C(C)C)C2)(CC3)C)C1)(C3)C
CHEM : 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4
a-dimethyl-7-(1-methylethyl)-, [1R-(1à,4a ,4bà,10aà)]-
CAS NUM: 000514-10-3
MOL FOR: C20 H30 O2
MOL WT : 302.46
------------------------------ 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) = 6.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 394.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.19E-007 (Modified Grain method)
MP (exp database): 173.5 deg C
Subcooled liquid VP: 1.1E-005 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): 0.0896
log Kow used: 6.46 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 48.4 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.27663 mg/L
Wat Sol (Exper. database match) = 48.40
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.76E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.417E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.46 (KowWin est)
Log Kaw used: -3.559 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.019
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3084
Biowin2 (Non-Linear Model) : 0.0165
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4711 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4900 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2353
Biowin6 (MITI Non-Linear Model): 0.0440
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9180
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): 0.00147 Pa (1.1E-005 mm Hg)
Log Koa (Koawin est ): 10.019
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00205
Octanol/air (Koa) model: 0.00256
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0688
Mackay model : 0.141
Octanol/air (Koa) model: 0.17
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 277.6241 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.739 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): 0.105 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.199E+004
Log Koc: 4.342
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 = 1.750 (BCF = 56.23)
log Kow used: 6.46 (estimated)
Volatilization from Water:
Henry LC: 6.76E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 231 hours (9.626 days)
Half-Life from Model Lake : 1808 hours (75.35 days)
Removal In Wastewater Treatment:
Total removal: 93.38 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.60 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 0.000461 0.0267 1000
Water 2.74 900 1000
Soil 30.9 1.8e+003 1000
Sediment 66.3 8.1e+003 0
Persistence Time: 2.8e+003 hr