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CAS Number: 17990-16-8
SMILES : CC(=CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)C=C
CHEM : (1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(2Z)-3-methylpenta-2,4-dienyl
]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
MOL FOR: C20 H34 O1
MOL WT : 290.49
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 7.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 347.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.9E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000105 (Modified Grain method)
Subcooled liquid VP: 5.96E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000794 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04616
log Kow used: 7.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.14265 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.18E-005 atm-m3/mole (7.28E+000 Pa-m3/mole)
Group Method: 3.08E-006 atm-m3/mole (3.12E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.542E-006 atm-m3/mole (6.628E-001 Pa-m3/mole)
VP: 7.9E-007 mm Hg (source: MPBPVP)
WS: 0.0462 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.01 (KowWin est)
Log Kaw used: -2.532 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.542
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0575
Biowin2 (Non-Linear Model) : 0.0019
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9209 (months )
Biowin4 (Primary Survey Model) : 2.9683 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2505
Biowin6 (MITI Non-Linear Model): 0.0431
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3537
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): 0.000795 Pa (5.96E-006 mm Hg)
Log Koa (Koawin est ): 9.542
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00378
Octanol/air (Koa) model: 0.000855
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.12
Mackay model : 0.232
Octanol/air (Koa) model: 0.064
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 169.2243 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.758 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec
Half-Life = 0.064 Days (at 7E11 mol/cm3)
Half-Life = 1.528 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.176 (Junge-Pankow, Mackay avg)
0.064 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.011E+004 L/kg (MCI method)
Log Koc: 4.303 (MCI method)
Koc : 2.461E+004 L/kg (Kow method)
Log Koc: 4.391 (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 = 4.117 (BCF = 1.309e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7777 days (HL = 59.94 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.676 (BCF = 4742)
Log BAF Arnot-Gobas method (upper trophic) = 6.187 (BAF = 1.539e+006)
log Kow used: 7.01 (estimated)
Volatilization from Water:
Henry LC: 3.08E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 325.7 hours (13.57 days)
Half-Life from Model Lake : 3696 hours (154 days)
Removal In Wastewater Treatment:
Total removal: 93.85 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.07 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 0.0201 0.761 1000
Water 11.7 1.44e+003 1000
Soil 76.3 2.88e+003 1000
Sediment 12 1.3e+004 0
Persistence Time: 1.82e+003 hr