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CAS Num: 000526-75-0
SMILES : Oc(c(c(cc1)C)C)c1
CHEM : Phenol, 2,3-dimethyl-
MOL FOR: C8 H10 O1
MOL WT : 122.17
------------------------------ 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) = 2.61
Log Kow (Exper. database match) = 2.48
Exper. Ref: DAYLIGHT (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 210.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0243 (Modified Grain method)
VP (Pa, 25 deg C) : 3.24 (Modified Grain method)
MP (exp database): 72.8 deg C
BP (exp database): 216.9 deg C
VP (exp database): 8.90E-02 mm Hg (1.19E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.264 mm Hg (25 deg C, exp database VP )
: 35.2 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2855
log Kow used: 2.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4570 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5296.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.83E-007 atm-m3/mole (6.92E-002 Pa-m3/mole)
Group Method: 7.56E-007 atm-m3/mole (7.66E-002 Pa-m3/mole)
Exper Database: 7.38E-07 atm-m3/mole (7.48E-002 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: 1.368E-006 atm-m3/mole (1.386E-001 Pa-m3/mole)
VP: 0.0243 mm Hg (source: MPBPVP)
WS: 2.86E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (exp database)
Log Kaw used: -4.520 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.000
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9145
Biowin2 (Non-Linear Model) : 0.9657
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8359 (weeks )
Biowin4 (Primary Survey Model) : 3.5741 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5205
Biowin6 (MITI Non-Linear Model): 0.6135
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1130
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 35.2 Pa (0.264 mm Hg)
Log Koa (Koawin est ): 7.000
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.52E-008
Octanol/air (Koa) model: 2.45E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.08E-006
Mackay model : 6.82E-006
Octanol/air (Koa) model: 0.000196
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.0667 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.199 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.95E-006 (Junge-Pankow, Mackay avg)
0.000196 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 501.9 L/kg (MCI method)
Log Koc: 2.701 (MCI method)
Koc : 290.9 L/kg (Kow method)
Log Koc: 2.464 (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 = 1.303 (BCF = 20.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0077 days (HL = 0.09825 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.227 (BCF = 16.86)
Log BAF Arnot-Gobas method (upper trophic) = 1.227 (BAF = 16.86)
log Kow used: 2.48 (expkow database)
Volatilization from Water:
Henry LC: 7.38E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 878 hours (36.58 days)
Half-Life from Model Lake : 9671 hours (403 days)
Removal In Wastewater Treatment:
Total removal: 3.08 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.315 3.2 1000
Water 25.1 360 1000
Soil 74.1 720 1000
Sediment 0.496 3.24e+003 0
Persistence Time: 463 hr