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CAS Num: 000136-77-6
SMILES : Oc(c(ccc1O)CCCCCC)c1
CHEM : 1,3-Benzenediol, 4-hexyl-
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.04
Log Kow (Exper. database match) = 3.45
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 324.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00157 (Modified Grain method)
MP (exp database): 68 deg C
BP (exp database): 334 deg C
Subcooled liquid VP: 2.98E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00398 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 201.3
log Kow used: 3.45 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 500 mg/L (18 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 336.92 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.65E-010 atm-m3/mole (2.69E-005 Pa-m3/mole)
Group Method: 5.35E-010 atm-m3/mole (5.42E-005 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: 1.498E-008 atm-m3/mole (1.518E-003 Pa-m3/mole)
VP: 1.18E-005 mm Hg (source: MPBPVP)
WS: 201 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.45 (exp database)
Log Kaw used: -7.965 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0498
Biowin2 (Non-Linear Model) : 0.9889
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1061 (weeks )
Biowin4 (Primary Survey Model) : 3.8474 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4297
Biowin6 (MITI Non-Linear Model): 0.4669
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2961
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): 0.00397 Pa (2.98E-005 mm Hg)
Log Koa (Koawin est ): 11.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000755
Octanol/air (Koa) model: 0.0638
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0265
Mackay model : 0.057
Octanol/air (Koa) model: 0.836
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 206.9841 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.620 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0418 (Junge-Pankow, Mackay avg)
0.836 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8284 L/kg (MCI method)
Log Koc: 3.918 (MCI method)
Koc : 1469 L/kg (Kow method)
Log Koc: 3.167 (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 = 1.943 (BCF = 87.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3315 days (HL = 0.04662 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.278 (BCF = 18.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.278 (BAF = 18.98)
log Kow used: 3.45 (expkow database)
Volatilization from Water:
Henry LC: 5.35E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.525E+006 hours (6.356E+004 days)
Half-Life from Model Lake : 1.664E+007 hours (6.934E+005 days)
Removal In Wastewater Treatment:
Total removal: 11.94 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.77 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 0.00846 1.24 1000
Water 15.7 360 1000
Soil 80.3 720 1000
Sediment 3.92 3.24e+003 0
Persistence Time: 775 hr