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CAS Number: 14101-61-2
SMILES : Cc1c(cc2CCC(Oc2c1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
CHEM :
MOL FOR: C28 H42 O2
MOL WT : 410.65
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 11.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 489.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.65E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.29E-008 (Modified Grain method)
Subcooled liquid VP: 6.92E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.23E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.929e-006
log Kow used: 11.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0978e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.61E-006 atm-m3/mole (3.66E-001 Pa-m3/mole)
Group Method: 7.39E-007 atm-m3/mole (7.48E-002 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: 2.703E-005 atm-m3/mole (2.739E+000 Pa-m3/mole)
VP: 9.65E-011 mm Hg (source: MPBPVP)
WS: 1.93E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.38 (KowWin est)
Log Kaw used: -3.831 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.211
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7798
Biowin2 (Non-Linear Model) : 0.5848
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8533 (months )
Biowin4 (Primary Survey Model) : 3.0131 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1898
Biowin6 (MITI Non-Linear Model): 0.0289
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7827
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): 9.23E-007 Pa (6.92E-009 mm Hg)
Log Koa (Koawin est ): 15.211
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.25
Octanol/air (Koa) model: 399
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 477.0667 E-12 cm3/molecule-sec
Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.143 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.512E+007 L/kg (MCI method)
Log Koc: 7.179 (MCI method)
Koc : 2.77E+007 L/kg (Kow method)
Log Koc: 7.442 (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 = 1.980 (BCF = 95.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1885 days (HL = 154.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.266 (BCF = 1.844)
Log BAF Arnot-Gobas method (upper trophic) = 3.450 (BAF = 2821)
log Kow used: 11.38 (estimated)
Volatilization from Water:
Henry LC: 7.39E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1608 hours (66.98 days)
Half-Life from Model Lake : 1.771E+004 hours (737.8 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00444 0.153 1000
Water 13.7 1.44e+003 1000
Soil 84.9 2.88e+003 1000
Sediment 1.38 1.3e+004 0
Persistence Time: 1.64e+003 hr