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CAS Num: 000666-84-2
SMILES : OCC(CCC1)(C)C(CC=C2C=C3C(C)C)C1(C2CC3)C
CHEM : (1R-(1x,4a,4b,10a))-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-
7-(1-methylethyl)-1-phenanthrenemethanol
MOL FOR: C20 H32 O1
MOL WT : 288.48
------------------------------ 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) = 6.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 367.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.67E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.23E-005 (Modified Grain method)
Subcooled liquid VP: 1.63E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000217 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2204
log Kow used: 6.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.20173 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.41E-005 atm-m3/mole (4.47E+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: 2.876E-007 atm-m3/mole (2.914E-002 Pa-m3/mole)
VP: 1.67E-007 mm Hg (source: MPBPVP)
WS: 0.22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.23 (KowWin est)
Log Kaw used: -2.744 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.974
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4011
Biowin2 (Non-Linear Model) : 0.0318
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2974 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2541 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3063
Biowin6 (MITI Non-Linear Model): 0.0851
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9460
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): 0.000217 Pa (1.63E-006 mm Hg)
Log Koa (Koawin est ): 8.974
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0138
Octanol/air (Koa) model: 0.000231
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.333
Mackay model : 0.525
Octanol/air (Koa) model: 0.0182
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 281.2649 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.380 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.650 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.429 (Junge-Pankow, Mackay avg)
0.0182 (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 : 9113 L/kg (Kow method)
Log Koc: 3.960 (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 = 3.779 (BCF = 6016 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2418 days (HL = 17.45 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.636 (BCF = 4325)
Log BAF Arnot-Gobas method (upper trophic) = 4.838 (BAF = 6.894e+004)
log Kow used: 6.23 (estimated)
Volatilization from Water:
Henry LC: 4.41E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 24.28 hours (1.012 days)
Half-Life from Model Lake : 407.3 hours (16.97 days)
Removal In Wastewater Treatment:
Total removal: 92.93 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.12 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 0.0012 0.0267 1000
Water 12 900 1000
Soil 70.4 1.8e+003 1000
Sediment 17.6 8.1e+003 0
Persistence Time: 1.23e+003 hr