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CAS Num: 002163-42-0
SMILES : OCC(CO)C
CHEM : 1,3-Propanediol, 2-methyl-
MOL FOR: C4 H10 O2
MOL WT : 90.12
------------------------------ 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) = -0.29
Log Kow (Exper. database match) = 0.24
Exper. Ref: HPV Robust Summary
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 183.27 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0703 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.37 (Mean VP of Antoine & Grain methods)
MP (exp database): -91 deg C
BP (exp database): 195 deg C
VP (exp database): 2.10E-02 mm Hg (2.80E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.759e+004
log Kow used: 0.24 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.30E-007 atm-m3/mole (2.33E-002 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: 1.074E-007 atm-m3/mole (1.089E-002 Pa-m3/mole)
VP: 0.0703 mm Hg (source: MPBPVP)
WS: 7.76E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.24 (exp database)
Log Kaw used: -5.027 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.267
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0221
Biowin2 (Non-Linear Model) : 0.9814
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3200 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9766 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8149
Biowin6 (MITI Non-Linear Model): 0.9377
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9082
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): 2.8 Pa (0.021 mm Hg)
Log Koa (Koawin est ): 5.267
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-006
Octanol/air (Koa) model: 4.54E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.87E-005
Mackay model : 8.57E-005
Octanol/air (Koa) model: 3.63E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.4240 E-12 cm3/molecule-sec
Half-Life = 0.936 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.235 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.22E-005 (Junge-Pankow, Mackay avg)
3.63E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 1.718 L/kg (Kow method)
Log Koc: 0.235 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7153 days (HL = 0.01926 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.012 (BCF = 0.9731)
Log BAF Arnot-Gobas method (upper trophic) = -0.012 (BAF = 0.9731)
log Kow used: 0.24 (expkow database)
Volatilization from Water:
Henry LC: 2.3E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2418 hours (100.7 days)
Half-Life from Model Lake : 2.645E+004 hours (1102 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.47 22.5 1000
Water 39.6 208 1000
Soil 57.9 416 1000
Sediment 0.07 1.87e+003 0
Persistence Time: 271 hr