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CAS Number: 770-35-4
SMILES : O(c(cccc1)c1)CC(O)C
CHEM : 2-Propanol, 1-phenoxy-
MOL FOR: C9 H12 O2
MOL WT : 152.19
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.52
Log Kow (Exper. database match) = 1.61
Exper. Ref: BIOBYTE (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0052 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.693 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 242.7 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.013e+004
log Kow used: 1.61 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.1e+004 mg/L (25 deg C)
Exper. Ref: DOW CHEMICAL COMPANY (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10141 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.05E-008 atm-m3/mole (2.08E-003 Pa-m3/mole)
Group Method: 1.58E-007 atm-m3/mole (1.60E-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: 1.028E-007 atm-m3/mole (1.042E-002 Pa-m3/mole)
VP: 0.0052 mm Hg (source: MPBPVP)
WS: 1.01E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.61 (exp database)
Log Kaw used: -6.077 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.687
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0938
Biowin2 (Non-Linear Model) : 0.9976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9867 (weeks )
Biowin4 (Primary Survey Model) : 3.8396 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6560
Biowin6 (MITI Non-Linear Model): 0.8036
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6685
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): 0.663 Pa (0.00497 mm Hg)
Log Koa (Koawin est ): 7.687
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.53E-006
Octanol/air (Koa) model: 1.19E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000163
Mackay model : 0.000362
Octanol/air (Koa) model: 0.000954
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.1708 E-12 cm3/molecule-sec
Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.453 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000263 (Junge-Pankow, Mackay avg)
0.000954 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 22.87 L/kg (MCI method)
Log Koc: 1.359 (MCI method)
Koc : 28.85 L/kg (Kow method)
Log Koc: 1.460 (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 = 0.474 (BCF = 2.976 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1844 days (HL = 0.0654 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.571 (BCF = 3.726)
Log BAF Arnot-Gobas method (upper trophic) = 0.571 (BAF = 3.726)
log Kow used: 1.61 (expkow database)
Volatilization from Water:
Henry LC: 1.58E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4573 hours (190.5 days)
Half-Life from Model Lake : 4.999E+004 hours (2083 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.626 6.91 1000
Water 33.3 360 1000
Soil 66 720 1000
Sediment 0.0927 3.24e+003 0
Persistence Time: 435 hr