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CAS Number: 70892-62-5
SMILES : O=CCC(C=C)(C)C2C1C(C)CCC(C)(C)C1CCC2C
CHEM : 1-Naphthalenepropanol, -ethenyldecahydro-2-hydroxy-,2,5,5,8a-pentamet
hyl-, [1R-[1(R*),2 ,4a ,8a]]-, oxidized
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) = 7.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.37E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00582 (Modified Grain method)
Subcooled liquid VP: 0.000229 mm Hg (25 deg C, Mod-Grain method)
: 0.0306 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01359
log Kow used: 7.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.05142 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.61E-003 atm-m3/mole (1.63E+002 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: 1.229E-003 atm-m3/mole (1.245E+002 Pa-m3/mole)
VP: 4.37E-005 mm Hg (source: MPBPVP)
WS: 0.0136 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.04 (KowWin est)
Log Kaw used: -1.182 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.222
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5260
Biowin2 (Non-Linear Model) : 0.9320
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1553 (months )
Biowin4 (Primary Survey Model) : 3.3184 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6057
Biowin6 (MITI Non-Linear Model): 0.1966
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5851
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): 0.0305 Pa (0.000229 mm Hg)
Log Koa (Koawin est ): 8.222
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.83E-005
Octanol/air (Koa) model: 4.09E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00354
Mackay model : 0.0078
Octanol/air (Koa) model: 0.00326
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.1104 E-12 cm3/molecule-sec
Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.805 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.00567 (Junge-Pankow, Mackay avg)
0.00326 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.218E+004 L/kg (MCI method)
Log Koc: 4.086 (MCI method)
Koc : 3.889E+004 L/kg (Kow method)
Log Koc: 4.590 (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 = 4.105 (BCF = 1.273e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1729 days (HL = 148.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.853 (BCF = 7123)
Log BAF Arnot-Gobas method (upper trophic) = 6.650 (BAF = 4.465e+006)
log Kow used: 7.04 (estimated)
Volatilization from Water:
Henry LC: 0.00161 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.359 hours
Half-Life from Model Lake : 168.6 hours (7.027 days)
Removal In Wastewater Treatment:
Total removal: 93.88 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.99 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.174 3.53 1000
Water 7.93 1.44e+003 1000
Soil 87.1 2.88e+003 1000
Sediment 4.79 1.3e+004 0
Persistence Time: 1.45e+003 hr