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CAS Num: 026266-77-3
SMILES : OCC(C(C(C(C(=CC(C1)C(C)C)C2)C1)(CC3)C)C2)(C3)C
CHEM : 1-Phenanthrenemethanol, dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-
MOL FOR: C20 H34 O1
MOL WT : 290.49
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 6.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 363.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.15E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.86E-005 (Modified Grain method)
Subcooled liquid VP: 2.11E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000281 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1815
log Kow used: 6.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.15054 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.22E-005 atm-m3/mole (5.29E+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: 4.528E-007 atm-m3/mole (4.588E-002 Pa-m3/mole)
VP: 2.15E-007 mm Hg (source: MPBPVP)
WS: 0.181 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.32 (KowWin est)
Log Kaw used: -2.671 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.991
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4001
Biowin2 (Non-Linear Model) : 0.0309
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2929 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3263
Biowin6 (MITI Non-Linear Model): 0.0867
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9530
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): 0.000281 Pa (2.11E-006 mm Hg)
Log Koa (Koawin est ): 8.991
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0107
Octanol/air (Koa) model: 0.00024
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.278
Mackay model : 0.46
Octanol/air (Koa) model: 0.0189
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.2234 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.134 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):
0.369 (Junge-Pankow, Mackay avg)
0.0189 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.787E+004 L/kg (MCI method)
Log Koc: 4.445 (MCI method)
Koc : 1.022E+004 L/kg (Kow method)
Log Koc: 4.009 (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 v3.00):
Log BCF from regression-based method = 3.836 (BCF = 6849 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2728 days (HL = 18.74 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.639 (BCF = 4355)
Log BAF Arnot-Gobas method (upper trophic) = 4.961 (BAF = 9.142e+004)
log Kow used: 6.32 (estimated)
Volatilization from Water:
Henry LC: 5.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 20.86 hours
Half-Life from Model Lake : 370.4 hours (15.43 days)
Removal In Wastewater Treatment:
Total removal: 93.13 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.33 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0226 0.499 1000
Water 11.8 900 1000
Soil 71.1 1.8e+003 1000
Sediment 17.1 8.1e+003 0
Persistence Time: 1.22e+003 hr