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CAS Number: 3158-56-3
SMILES : Oc(cc(O)cc1CCCCCCCCCCCCCCC)c1
CHEM : 1,3-Benzenediol, 5-pentadecyl-
MOL FOR: C21 H36 O2
MOL WT : 320.52
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 8.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 430.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.54E-007 (Modified Grain method)
Subcooled liquid VP: 6.1E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.13E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002126
log Kow used: 8.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0081619 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.40E-009 atm-m3/mole (3.44E-004 Pa-m3/mole)
Group Method: 1.20E-008 atm-m3/mole (1.21E-003 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: 3.769E-007 atm-m3/mole (3.819E-002 Pa-m3/mole)
VP: 1.9E-009 mm Hg (source: MPBPVP)
WS: 0.00213 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.46 (KowWin est)
Log Kaw used: -6.857 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.317
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9897
Biowin2 (Non-Linear Model) : 0.9367
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8271 (weeks )
Biowin4 (Primary Survey Model) : 3.6652 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4988
Biowin6 (MITI Non-Linear Model): 0.5220
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5300
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): 8.13E-006 Pa (6.1E-008 mm Hg)
Log Koa (Koawin est ): 15.317
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.369
Octanol/air (Koa) model: 509
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.93
Mackay model : 0.967
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 219.7015 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.584 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.949 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.8E+006 L/kg (MCI method)
Log Koc: 6.255 (MCI method)
Koc : 8.675E+005 L/kg (Kow method)
Log Koc: 5.938 (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 = 2.814 (BCF = 652.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1008 days (HL = 1.261 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.978 (BCF = 9.513)
Log BAF Arnot-Gobas method (upper trophic) = 1.544 (BAF = 35.02)
log Kow used: 8.46 (estimated)
Volatilization from Water:
Henry LC: 1.2E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.735E+004 hours (3640 days)
Half-Life from Model Lake : 9.531E+005 hours (3.971E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0709 1.17 1000
Water 12.7 360 1000
Soil 50 720 1000
Sediment 37.3 3.24e+003 0
Persistence Time: 732 hr