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CAS Number: 89900-49-2
SMILES : CC12CCCC(C1CCC(C2CCC(=C)C=C)(C)O)(C)C
CHEM : (1R,2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4
,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
MOL FOR: C20 H34 O1
MOL WT : 290.49
------------------------------ 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) = 7.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 343.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.08E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000144 (Modified Grain method)
Subcooled liquid VP: 8.02E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00107 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03955
log Kow used: 7.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.066717 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.09E-005 atm-m3/mole (6.17E+000 Pa-m3/mole)
Group Method: 4.45E-006 atm-m3/mole (4.51E-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: 1.044E-005 atm-m3/mole (1.058E+000 Pa-m3/mole)
VP: 1.08E-006 mm Hg (source: MPBPVP)
WS: 0.0396 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.09 (KowWin est)
Log Kaw used: -2.604 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.694
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) : 0.3057
Biowin6 (MITI Non-Linear Model): 0.0653
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3217
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): 0.00107 Pa (8.02E-006 mm Hg)
Log Koa (Koawin est ): 9.694
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00281
Octanol/air (Koa) model: 0.00121
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.092
Mackay model : 0.183
Octanol/air (Koa) model: 0.0885
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.5014 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.961 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.400000 E-17 cm3/molecule-sec
Half-Life = 0.819 Days (at 7E11 mol/cm3)
Half-Life = 19.646 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.138 (Junge-Pankow, Mackay avg)
0.0885 (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 : 2.725E+004 L/kg (Kow method)
Log Koc: 4.435 (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 = 4.079 (BCF = 1.198e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6798 days (HL = 47.84 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.565 (BCF = 3671)
Log BAF Arnot-Gobas method (upper trophic) = 6.045 (BAF = 1.109e+006)
log Kow used: 7.09 (estimated)
Volatilization from Water:
Henry LC: 4.45E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 226 hours (9.416 days)
Half-Life from Model Lake : 2608 hours (108.7 days)
Removal In Wastewater Treatment:
Total removal: 93.88 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.10 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 0.0458 1.75 1000
Water 11.7 1.44e+003 1000
Soil 77 2.88e+003 1000
Sediment 11.3 1.3e+004 0
Persistence Time: 1.81e+003 hr