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CAS Number: 127-27-5
SMILES : CC1(CCC2C(=C1)CCC3C2(C)CCCC3(C)C(=O)(O))C=C
CHEM : 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a
-dodecahydro-1,4a,7-trimethyl-, [1R-(1,4a ,4b,7
MOL FOR: C20 H30 O2
MOL WT : 302.46
------------------------------ 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) = 6.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.57E-005 (Modified Grain method)
MP (exp database): 218.5 deg C
Subcooled liquid VP: 1.37E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00183 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.09232
log Kow used: 6.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.18588 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Rosins -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.96E-006 atm-m3/mole (6.04E-001 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: 5.087E-007 atm-m3/mole (5.154E-002 Pa-m3/mole)
VP: 1.18E-007 mm Hg (source: MPBPVP)
WS: 0.0923 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.45 (KowWin est)
Log Kaw used: -3.613 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.063
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1245
Biowin2 (Non-Linear Model) : 0.0030
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2590 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3366 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3853
Biowin6 (MITI Non-Linear Model): 0.0907
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2738
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): 0.00183 Pa (1.37E-005 mm Hg)
Log Koa (Koawin est ): 10.063
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00164
Octanol/air (Koa) model: 0.00284
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.056
Mackay model : 0.116
Octanol/air (Koa) model: 0.185
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.3941 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.984 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec
Half-Life = 0.151 Days (at 7E11 mol/cm3)
Half-Life = 3.634 Hrs
Fraction sorbed to airborne particulates (phi):
0.0861 (Junge-Pankow, Mackay avg)
0.185 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.082E+004 L/kg (MCI method)
Log Koc: 4.319 (MCI method)
Koc : 5289 L/kg (Kow method)
Log Koc: 3.723 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6306 days (HL = 42.72 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.856 (BCF = 7171)
Log BAF Arnot-Gobas method (upper trophic) = 5.730 (BAF = 5.376e+005)
log Kow used: 6.45 (estimated)
Volatilization from Water:
Henry LC: 5.96E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 172.6 hours (7.192 days)
Half-Life from Model Lake : 2029 hours (84.54 days)
Removal In Wastewater Treatment:
Total removal: 93.36 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.58 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 0.0494 1.28 1000
Water 14 900 1000
Soil 71.1 1.8e+003 1000
Sediment 14.8 8.1e+003 0
Persistence Time: 1.23e+003 hr