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CAS Number: 1235-74-1
SMILES : c(cc(c1CC2)C(CCC3)(C2C3(C(=O)OC)C)C)c(c1)C(C)C
CHEM : 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,9,10,10A-OCTAHYDRO-1,4A-DIM
E
MOL FOR: C21 H30 O2
MOL WT : 314.47
------------------------------ 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) = 6.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 370.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.08E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000544 (Modified Grain method)
Subcooled liquid VP: 4.36E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00581 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01549
log Kow used: 6.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.016704 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.70E-005 atm-m3/mole (5.77E+000 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: 1.090E-004 atm-m3/mole (1.104E+001 Pa-m3/mole)
VP: 4.08E-006 mm Hg (source: MPBPVP)
WS: 0.0155 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.81 (KowWin est)
Log Kaw used: -2.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.443
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5135
Biowin2 (Non-Linear Model) : 0.5819
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0705 (months )
Biowin4 (Primary Survey Model) : 3.1791 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3082
Biowin6 (MITI Non-Linear Model): 0.1305
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9884
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): 0.00581 Pa (4.36E-005 mm Hg)
Log Koa (Koawin est ): 9.443
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000516
Octanol/air (Koa) model: 0.000681
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0183
Mackay model : 0.0396
Octanol/air (Koa) model: 0.0516
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.0277 E-12 cm3/molecule-sec
Half-Life = 0.396 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.749 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.029 (Junge-Pankow, Mackay avg)
0.0516 (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 : 4.23E+004 L/kg (Kow method)
Log Koc: 4.626 (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 = 4.159 (BCF = 1.443e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4404 days (HL = 2.757 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.681 (BCF = 479.8)
Log BAF Arnot-Gobas method (upper trophic) = 3.172 (BAF = 1487)
log Kow used: 6.81 (estimated)
Volatilization from Water:
Henry LC: 5.7E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 20.02 hours
Half-Life from Model Lake : 367.1 hours (15.3 days)
Removal In Wastewater Treatment:
Total removal: 93.74 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.96 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.198 9.5 1000
Water 6.73 1.44e+003 1000
Soil 60.5 2.88e+003 1000
Sediment 32.6 1.3e+004 0
Persistence Time: 2.31e+003 hr