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CAS Number: 2896-60-8
SMILES : Oc(c(ccc1O)CC)c1
CHEM : 1,3-Benzenediol, 4-ethyl-
MOL FOR: C8 H10 O2
MOL WT : 138.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000406 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0541 (Modified Grain method)
MP (exp database): 98.5 deg C
Subcooled liquid VP: 0.0021 mm Hg (25 deg C, Mod-Grain method)
: 0.28 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5520
log Kow used: 2.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33697 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.55E-011 atm-m3/mole (8.66E-006 Pa-m3/mole)
Group Method: 1.34E-010 atm-m3/mole (1.36E-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: 1.337E-008 atm-m3/mole (1.355E-003 Pa-m3/mole)
VP: 0.000406 mm Hg (source: MPBPVP)
WS: 5.52E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.07 (KowWin est)
Log Kaw used: -8.456 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.526
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9681
Biowin2 (Non-Linear Model) : 0.9690
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9317 (weeks )
Biowin4 (Primary Survey Model) : 3.6592 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3989
Biowin6 (MITI Non-Linear Model): 0.4425
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5099
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): 0.28 Pa (0.0021 mm Hg)
Log Koa (Koawin est ): 10.526
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-005
Octanol/air (Koa) model: 0.00824
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000387
Mackay model : 0.000856
Octanol/air (Koa) model: 0.397
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.3813 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.637 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000622 (Junge-Pankow, Mackay avg)
0.397 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 751 L/kg (MCI method)
Log Koc: 2.876 (MCI method)
Koc : 253.4 L/kg (Kow method)
Log Koc: 2.404 (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 = 1.033 (BCF = 10.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7423 days (HL = 0.0181 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.606 (BCF = 4.037)
Log BAF Arnot-Gobas method (upper trophic) = 0.606 (BAF = 4.037)
log Kow used: 2.07 (estimated)
Volatilization from Water:
Henry LC: 1.34E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.136E+006 hours (2.14E+005 days)
Half-Life from Model Lake : 5.603E+007 hours (2.335E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.22 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 0.0023 1.27 1000
Water 16.6 360 1000
Soil 83 720 1000
Sediment 0.458 3.24e+003 0
Persistence Time: 771 hr