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CAS Number: 148-03-8
SMILES : O(c(c(c(c(O)c1)C)CC2)c1C)C2(CCCC(CCCC(CCCC(C)C)C)C)C
CHEM : 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyl
tridecyl)-
MOL FOR: C28 H48 O2
MOL WT : 416.69
------------------------------ 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) = 11.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 192.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.78E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.71E-006 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 205 @ 0.1 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.069e-006
log Kow used: 11.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0606e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.22E-006 atm-m3/mole (3.27E-001 Pa-m3/mole)
Group Method: 7.39E-005 atm-m3/mole (7.48E+000 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: 1.426E-002 atm-m3/mole (1.445E+003 Pa-m3/mole)
VP: 2.78E-008 mm Hg (source: MPBPVP)
WS: 1.07E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.63 (KowWin est)
Log Kaw used: -3.881 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.511
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7770
Biowin2 (Non-Linear Model) : 0.5638
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8399 (months )
Biowin4 (Primary Survey Model) : 3.0043 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1495
Biowin6 (MITI Non-Linear Model): 0.0582
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9817
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): 3.71E-006 Pa (2.78E-008 mm Hg)
Log Koa (Koawin est ): 15.511
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.809
Octanol/air (Koa) model: 796
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.967
Mackay model : 0.985
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.3083 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.557 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.976 (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 : 3.809E+007 L/kg (Kow method)
Log Koc: 7.581 (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 = 1.258 (BCF = 18.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4540 days (HL = 28.44 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.007 (BCF = 1.017)
Log BAF Arnot-Gobas method (upper trophic) = 1.949 (BAF = 89)
log Kow used: 11.63 (estimated)
Volatilization from Water:
Henry LC: 7.39E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 18.26 hours
Half-Life from Model Lake : 370.3 hours (15.43 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 0.0314 1.11 1000
Water 13.7 1.44e+003 1000
Soil 85.5 2.88e+003 1000
Sediment 0.776 1.3e+004 0
Persistence Time: 1.65e+003 hr