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)-, 2R- 2R*(4R*,8R*) -
CAS NUM: 000059-02-9
MOL FOR: C29 H50 O2
MOL WT : 430.72
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
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 (MPBPWIN v1.42):
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)
MP (exp database): 3 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 v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.56E-006 atm-m3/mole
Group Method: 7.92E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.569E-002 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5.128E+007
Log Koc: 7.710
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
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: 29.08 hours (1.212 days)
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 0.0048 1.11 1000
Water 0.746 4.32e+003 1000
Soil 39.6 8.64e+003 1000
Sediment 59.7 3.89e+004 0
Persistence Time: 1.07e+004 hr