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CAS Number: 10191-41-0
SMILES : O(c(c(c(c(O)c1C)C)CC2)c1C)C2(CCCC(CCCC(CCCC(C)C)C)C)C
CHEM : 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trime
thyltridecyl)-
MOL FOR: C29 H50 O2
MOL WT : 430.72
------------------------------ 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) = 12.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 478.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.35E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.8E-006 (Modified Grain method)
MP (exp database): 3.0 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.978e-007
log Kow used: 12.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8687e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.56E-006 atm-m3/mole (3.60E-001 Pa-m3/mole)
Group Method: 7.92E-005 atm-m3/mole (8.02E+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: 2.569E-002 atm-m3/mole (2.603E+003 Pa-m3/mole)
VP: 1.35E-008 mm Hg (source: MPBPVP)
WS: 2.98E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.18 (KowWin est)
Log Kaw used: -3.837 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.017
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8250
Biowin2 (Non-Linear Model) : 0.6535
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7341 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9156 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1410
Biowin6 (MITI Non-Linear Model): 0.0473
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2580
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): 1.8E-006 Pa (1.35E-008 mm Hg)
Log Koa (Koawin est ): 16.017
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67
Octanol/air (Koa) model: 2.55E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.984
Mackay model : 0.993
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.4443 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):
0.988 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.525E+007 L/kg (MCI method)
Log Koc: 7.402 (MCI method)
Koc : 7.673E+007 L/kg (Kow method)
Log Koc: 7.885 (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 = 1.586 (BCF = 38.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4107 days (HL = 25.75 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.925)
Log BAF Arnot-Gobas method (upper trophic) = 1.321 (BAF = 20.94)
log Kow used: 12.18 (estimated)
Volatilization from Water:
Henry LC: 7.92E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 17.46 hours
Half-Life from Model Lake : 364.5 hours (15.19 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 0.0113 1.11 1000
Water 6.34 4.32e+003 1000
Soil 93.4 8.64e+003 1000
Sediment 0.274 3.89e+004 0
Persistence Time: 4.54e+003 hr