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CAS Number: 67893-02-1
SMILES : O=C(OC)C(C(C(C(C(=C1)CC(C2)C(C)C)C2)(CC3)C)C1)(C3)C
CHEM : 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahyd
ro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
MOL FOR: C21 H34 O2
MOL WT : 318.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 6.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 357.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.72E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0013 (Modified Grain method)
Subcooled liquid VP: 8.52E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0114 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01398
log Kow used: 6.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.025579 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.56E-003 atm-m3/mole (2.59E+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: 2.914E-004 atm-m3/mole (2.952E+001 Pa-m3/mole)
VP: 9.72E-006 mm Hg (source: MPBPVP)
WS: 0.014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.83 (KowWin est)
Log Kaw used: -0.980 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.810
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4022
Biowin2 (Non-Linear Model) : 0.2930
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2113 (months )
Biowin4 (Primary Survey Model) : 3.3103 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3766
Biowin6 (MITI Non-Linear Model): 0.1060
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0195
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): 0.0114 Pa (8.52E-005 mm Hg)
Log Koa (Koawin est ): 7.810
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000264
Octanol/air (Koa) model: 1.58E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00945
Mackay model : 0.0207
Octanol/air (Koa) model: 0.00127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.6910 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.170 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0151 (Junge-Pankow, Mackay avg)
0.00127 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.833E+004 L/kg (MCI method)
Log Koc: 4.946 (MCI method)
Koc : 4.339E+004 L/kg (Kow method)
Log Koc: 4.637 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
Kb Half-Life at pH 8: 1.813 years
Kb Half-Life at pH 7: 18.126 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 4.175 (BCF = 1.496e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8810 days (HL = 7.604 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.083 (BCF = 1211)
Log BAF Arnot-Gobas method (upper trophic) = 4.258 (BAF = 1.81e+004)
log Kow used: 6.83 (estimated)
Volatilization from Water:
Henry LC: 0.00256 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.229 hours
Half-Life from Model Lake : 174 hours (7.248 days)
Removal In Wastewater Treatment:
Total removal: 93.80 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.73 percent
Total to Air: 0.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0184 0.502 1000
Water 5.11 1.44e+003 1000
Soil 70.4 2.88e+003 1000
Sediment 24.5 1.3e+004 0
Persistence Time: 1.93e+003 hr