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CAS Number: 1337-89-9
SMILES : O=C(C1(C2=CC=C3C=C(C=CC3C2(CCC1)C)C(C)C)C)OCC(CO)O
CHEM : 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4
a-dimethyl-7-(1-methylethyl)-, ester with 1,2,3-pr
MOL FOR: C23 H32 O4
MOL WT : 372.51
------------------------------ 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) = 4.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 466.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.14E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.51E-009 (Modified Grain method)
Subcooled liquid VP: 6.76E-010 mm Hg (25 deg C, Mod-Grain method)
: 9.01E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3377
log Kow used: 4.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8893 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.09E-009 atm-m3/mole (3.13E-004 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: 1.655E-011 atm-m3/mole (1.677E-006 Pa-m3/mole)
VP: 1.14E-011 mm Hg (source: MPBPVP)
WS: 0.338 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.83 (KowWin est)
Log Kaw used: -6.898 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.728
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6940
Biowin2 (Non-Linear Model) : 0.6429
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4119 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4913 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5069
Biowin6 (MITI Non-Linear Model): 0.1801
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6812
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): 9.01E-008 Pa (6.76E-010 mm Hg)
Log Koa (Koawin est ): 11.728
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 33.3
Octanol/air (Koa) model: 0.131
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.913
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 408.1460 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.869 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.487499 E-17 cm3/molecule-sec
Half-Life = 0.029 Days (at 7E11 mol/cm3)
Half-Life = 41.791 Min
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.913 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1984 L/kg (MCI method)
Log Koc: 3.298 (MCI method)
Koc : 510.8 L/kg (Kow method)
Log Koc: 2.708 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.159E-004 L/mol-sec
Kb Half-Life at pH 8: 189.580 years
Kb Half-Life at pH 7: 1895.798 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.855 (BCF = 716.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3981 days (HL = 0.3999 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.217 (BCF = 164.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.217 (BAF = 164.7)
log Kow used: 4.83 (estimated)
Volatilization from Water:
Henry LC: 3.09E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.657E+005 hours (1.524E+004 days)
Half-Life from Model Lake : 3.99E+006 hours (1.662E+005 days)
Removal In Wastewater Treatment:
Total removal: 71.60 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 70.96 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 0.0145 0.331 1000
Water 17.6 900 1000
Soil 80.4 1.8e+003 1000
Sediment 1.97 8.1e+003 0
Persistence Time: 1.08e+003 hr